4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile

C30H25F2N — CID 58698636

IUPAC4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile
SMILESC[C@@H](Cc1c(F)cc(CCc2ccc(-c3ccc(C#N)cc3)cc2)cc1F)c1ccccc1
InChIInChI=1S/C30H25F2N/c1-21(25-5-3-2-4-6-25)17-28-29(31)18-24(19-30(28)32)8-7-22-9-13-26(14-10-22)27-15-11-23(20-33)12-16-27/h2-6,9-16,18-19,21H,7-8,17H2,1H3/t21-/m0/s1
InChIKeyLBENJZWRBUBSFR-NRFANRHFSA-N
MW437.53 g/mol
LogP7.63
Rot. Bonds7

About 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile

4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile (PubChem CID 58698636) has the molecular formula C30H25F2N and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile
PubChem CID58698636
Molecular FormulaC30H25F2N
Molecular Weight437.53 g/mol
Exact Mass437.20
IUPAC Name4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile
SMILESC[C@@H](Cc1c(F)cc(CCc2ccc(-c3ccc(C#N)cc3)cc2)cc1F)c1ccccc1
InChIInChI=1S/C30H25F2N/c1-21(25-5-3-2-4-6-25)17-28-29(31)18-24(19-30(28)32)8-7-22-9-13-26(14-10-22)27-15-11-23(20-33)12-16-27/h2-6,9-16,18-19,21H,7-8,17H2,1H3/t21-/m0/s1
InChIKeyLBENJZWRBUBSFR-NRFANRHFSA-N
XLogP7.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile (CID 58698636) is 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile is C[C@@H](Cc1c(F)cc(CCc2ccc(-c3ccc(C#N)cc3)cc2)cc1F)c1ccccc1.
What is the InChIKey of 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile?
The InChIKey is LBENJZWRBUBSFR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H25F2N/c1-21(25-5-3-2-4-6-25)17-28-29(31)18-24(19-30(28)32)8-7-22-9-13-26(14-10-22)27-15-11-23(20-33)12-16-27/h2-6,9-16,18-19,21H,7-8,17H2,1H3/t21-/m0/s1.
What are the key properties of 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile?
4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile has a molecular weight of 437.53 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 58698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).