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130746-60-0 | Benzene, 1-[(4-pentylphenyl)ethynyl]-4-(trifluoromethoxy)- (9CI)
CAS No: 130746-60-0 Catalog No: AG000UWV MDL No:
Product Description
Catalog Number:
AG000UWV
Chemical Name:
Benzene, 1-[(4-pentylphenyl)ethynyl]-4-(trifluoromethoxy)- (9CI)
CAS Number:
130746-60-0
Molecular Formula:
C20H19F3O
Molecular Weight:
332.3595
IUPAC Name:
1-pentyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
InChI:
InChI=1S/C20H19F3O/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)24-20(21,22)23/h6-9,12-15H,2-5H2,1H3
InChI Key:
CZBMXFPORMHPNY-UHFFFAOYSA-N
SMILES:
CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OC(F)(F)F
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.139g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
332.366g/mol
Monoisotopic Mass:
332.139g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.5
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