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

C30H26FN — CID 58699248

IUPAC2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
SMILESC[C@@H](Cc1ccc(-c2ccc(CCc3ccc(C#N)c(F)c3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H26FN/c1-22(26-5-3-2-4-6-26)19-24-11-16-28(17-12-24)27-14-9-23(10-15-27)7-8-25-13-18-29(21-32)30(31)20-25/h2-6,9-18,20,22H,7-8,19H2,1H3/t22-/m0/s1
InChIKeyOOBDIHFWCYTJAN-QFIPXVFZSA-N
MW419.54 g/mol
LogP7.50
Rot. Bonds7

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

2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile (PubChem CID 58699248) has the molecular formula C30H26FN and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
PubChem CID58699248
Molecular FormulaC30H26FN
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Name2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
SMILESC[C@@H](Cc1ccc(-c2ccc(CCc3ccc(C#N)c(F)c3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H26FN/c1-22(26-5-3-2-4-6-26)19-24-11-16-28(17-12-24)27-14-9-23(10-15-27)7-8-25-13-18-29(21-32)30(31)20-25/h2-6,9-18,20,22H,7-8,19H2,1H3/t22-/m0/s1
InChIKeyOOBDIHFWCYTJAN-QFIPXVFZSA-N
XLogP7.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzonitrile
CID 58698573
2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
CID 170842069
4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile
CID 58698636
4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile
CID 58699390
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzene
CID 58698493
2-ethoxy-1,3-difluoro-5-[4-[2-[4-(2-phenylpropyl)phenyl]ethyl]phenyl]benzene
CID 21052743
2-fluoro-1-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 58698355
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]benzene
CID 58699453
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
1-phenyl-4-[1-(4-phenylphenyl)propan-2-yl]benzene
CID 142290495
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile (CID 58699248) is 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile is C[C@@H](Cc1ccc(-c2ccc(CCc3ccc(C#N)c(F)c3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile?
The InChIKey is OOBDIHFWCYTJAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H26FN/c1-22(26-5-3-2-4-6-26)19-24-11-16-28(17-12-24)27-14-9-23(10-15-27)7-8-25-13-18-29(21-32)30(31)20-25/h2-6,9-18,20,22H,7-8,19H2,1H3/t22-/m0/s1.
What are the key properties of 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile?
2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile has a molecular weight of 419.54 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 58699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).