2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile

C22H17F2N — CID 170842069

IUPAC2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
SMILESC[C@@H](Cc1ccc(-c2cc(F)c(C#N)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C22H17F2N/c1-15(17-5-3-2-4-6-17)11-16-7-9-18(10-8-16)19-12-21(23)20(14-25)22(24)13-19/h2-10,12-13,15H,11H2,1H3/t15-/m0/s1
InChIKeyHRHQWFJAZYZKTL-HNNXBMFYSA-N
MW333.38 g/mol
LogP5.85
Rot. Bonds4

About 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile

2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile (PubChem CID 170842069) has the molecular formula C22H17F2N and a molecular weight of 333.38 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
PubChem CID170842069
Molecular FormulaC22H17F2N
Molecular Weight333.38 g/mol
Exact Mass333.13
IUPAC Name2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
SMILESC[C@@H](Cc1ccc(-c2cc(F)c(C#N)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C22H17F2N/c1-15(17-5-3-2-4-6-17)11-16-7-9-18(10-8-16)19-12-21(23)20(14-25)22(24)13-19/h2-10,12-13,15H,11H2,1H3/t15-/m0/s1
InChIKeyHRHQWFJAZYZKTL-HNNXBMFYSA-N
XLogP5.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.38
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
CID 58699248
2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)phenyl]benzene
CID 21053127
2-ethoxy-1,3-difluoro-5-[4-[2-[4-(2-phenylpropyl)phenyl]ethyl]phenyl]benzene
CID 21052743
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]benzene
CID 58699453
1-phenyl-4-[1-(4-phenylphenyl)propan-2-yl]benzene
CID 142290495
1,3-difluoro-2-pent-3-enyl-5-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]benzene
CID 91167302
4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile
CID 58698636
1,4-bis(2-phenylpropyl)benzene
CID 19376086
4-[4-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]phenyl]benzonitrile
CID 58698926
2-fluoro-4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzonitrile
CID 58698573
4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile
CID 58699390

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile (CID 170842069) is 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile is C[C@@H](Cc1ccc(-c2cc(F)c(C#N)c(F)c2)cc1)c1ccccc1.
What is the InChIKey of 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile?
The InChIKey is HRHQWFJAZYZKTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H17F2N/c1-15(17-5-3-2-4-6-17)11-16-7-9-18(10-8-16)19-12-21(23)20(14-25)22(24)13-19/h2-10,12-13,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile?
2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile has a molecular weight of 333.38 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile is sourced from PubChem (CID 170842069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).