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116199-29-2 | Cyclohexane, 1,4-difluoro-, trans-
CAS No: 116199-29-2 Catalog No: AG000BVR MDL No:
Product Description
Catalog Number:
AG000BVR
Chemical Name:
Cyclohexane, 1,4-difluoro-, trans-
CAS Number:
116199-29-2
Molecular Formula:
C6H10F2
Molecular Weight:
120.1404
IUPAC Name:
1,4-difluorocyclohexane
InChI:
InChI=1S/C6H10F2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4H2
InChI Key:
XVITVIOGDRQODF-UHFFFAOYSA-N
SMILES:
F[C@@H]1CC[C@H](CC1)F
Properties
Complexity:
54.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
120.075g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
120.143g/mol
Monoisotopic Mass:
120.075g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study. | PloS one 20120101 |
| Conformational preferences for 1,2- and 1,4-difluorocyclohexane. | The Journal of organic chemistry 20051014 |
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