(3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene

C27H43F3 — CID 90437553

IUPAC(3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene
SMILESC[C@H]1CCC(CCC2CCC([C@H]3CC[C@@H](C4CCCCC4)C(F)=C3F)CC2)CC1F
InChIInChI=1S/C27H43F3/c1-18-7-8-20(17-25(18)28)10-9-19-11-13-22(14-12-19)24-16-15-23(26(29)27(24)30)21-5-3-2-4-6-21/h18-25H,2-17H2,1H3/t18-,19?,20?,22?,23-,24+,25?/m0/s1
InChIKeyNVEHFCGGICTCSL-XDUKMABQSA-N
MW424.64 g/mol
LogP9.10
Rot. Bonds5

About (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene

(3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene (PubChem CID 90437553) has the molecular formula C27H43F3 and a molecular weight of 424.64 g/mol. Its IUPAC name is (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene.

Molecular Properties

Compound Name(3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene
PubChem CID90437553
Molecular FormulaC27H43F3
Molecular Weight424.64 g/mol
Exact Mass424.33
IUPAC Name(3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene
SMILESC[C@H]1CCC(CCC2CCC([C@H]3CC[C@@H](C4CCCCC4)C(F)=C3F)CC2)CC1F
InChIInChI=1S/C27H43F3/c1-18-7-8-20(17-25(18)28)10-9-19-11-13-22(14-12-19)24-16-15-23(26(29)27(24)30)21-5-3-2-4-6-21/h18-25H,2-17H2,1H3/t18-,19?,20?,22?,23-,24+,25?/m0/s1
InChIKeyNVEHFCGGICTCSL-XDUKMABQSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene?
The IUPAC name of (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene (CID 90437553) is (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene.
What is the SMILES notation for (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene?
The canonical SMILES for (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene is C[C@H]1CCC(CCC2CCC([C@H]3CC[C@@H](C4CCCCC4)C(F)=C3F)CC2)CC1F.
What is the InChIKey of (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene?
The InChIKey is NVEHFCGGICTCSL-XDUKMABQSA-N. The full InChI is InChI=1S/C27H43F3/c1-18-7-8-20(17-25(18)28)10-9-19-11-13-22(14-12-19)24-16-15-23(26(29)27(24)30)21-5-3-2-4-6-21/h18-25H,2-17H2,1H3/t18-,19?,20?,22?,23-,24+,25?/m0/s1.
What are the key properties of (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene?
(3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene has a molecular weight of 424.64 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-cyclohexyl-1,2-difluoro-6-[4-[2-[(4S)-3-fluoro-4-methylcyclohexyl]ethyl]cyclohexyl]cyclohexene is sourced from PubChem (CID 90437553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).