CAS 461-18-7 | 4,4,4-Trifluoro-1-Butanol | CAS Number 461-18-7

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461-18-7 | 4,4,4-Trifluoro-1-Butanol

CAS No: 461-18-7 Catalog No: AG0033UE MDL No:MFCD00041483

Product Description

Catalog Number:

AG0033UE

Chemical Name:

4,4,4-Trifluoro-1-Butanol

CAS Number:

461-18-7

Molecular Formula:

C4H7F3O

Molecular Weight:

128.0930

MDL Number:

MFCD00041483

IUPAC Name:

4,4,4-trifluorobutan-1-ol

InChI:

InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2

InChI Key:

VKRFUGHXKNNIJO-UHFFFAOYSA-N

SMILES:

OCCCC(F)(F)F

Properties

Complexity:

58.8

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

128.045g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

128.094g/mol

Monoisotopic Mass:

128.045g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

20.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.9

Literature

Title	Journal
Synthesis and evaluation of β-carboline derivatives as potential monoamine oxidase inhibitors.	Bioorganic & medicinal chemistry 20110101
Synthesis, structural reassignment, and biological activity of type B MAO inhibitors based on the 5H-indeno[1,2-c]pyridazin-5-one core.	Journal of medicinal chemistry 20060615