2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile

C30H38FN — CID 58699021

IUPAC2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
SMILESC[C@@H](CC1CCC(CCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C30H38FN/c1-22(26-5-3-2-4-6-26)19-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)28-17-18-29(21-32)30(31)20-28/h2-6,17-18,20,22-25,27H,7-16,19H2,1H3/t22-,23?,24?,25?,27?/m0/s1
InChIKeyUIPUOQGBHBOFKP-IQAPFTQCSA-N
MW431.64 g/mol
LogP8.75
Rot. Bonds7

About 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile

2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile (PubChem CID 58699021) has the molecular formula C30H38FN and a molecular weight of 431.64 g/mol. Its IUPAC name is 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
PubChem CID58699021
Molecular FormulaC30H38FN
Molecular Weight431.64 g/mol
Exact Mass431.30
IUPAC Name2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
SMILESC[C@@H](CC1CCC(CCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C30H38FN/c1-22(26-5-3-2-4-6-26)19-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)28-17-18-29(21-32)30(31)20-28/h2-6,17-18,20,22-25,27H,7-16,19H2,1H3/t22-,23?,24?,25?,27?/m0/s1
InChIKeyUIPUOQGBHBOFKP-IQAPFTQCSA-N
XLogP8.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile with MolForge

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Related Compounds

2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58698419
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]phenol
CID 71102900
2-fluoro-1-pent-3-enyl-4-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91059235
2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
CID 58699182
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile
CID 21052969
1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91318136
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]benzene
CID 21052652
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzene
CID 21052589
1-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]-4-propylbenzene
CID 58698224

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile (CID 58699021) is 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile is C[C@@H](CC1CCC(CCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1)c1ccccc1.
What is the InChIKey of 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?
The InChIKey is UIPUOQGBHBOFKP-IQAPFTQCSA-N. The full InChI is InChI=1S/C30H38FN/c1-22(26-5-3-2-4-6-26)19-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)28-17-18-29(21-32)30(31)20-28/h2-6,17-18,20,22-25,27H,7-16,19H2,1H3/t22-,23?,24?,25?,27?/m0/s1.
What are the key properties of 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile has a molecular weight of 431.64 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 58699021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).