4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile

C22H15ClF3N — CID 57044335

IUPAC4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H15ClF3N/c23-21-13-18(19-3-1-2-4-20(19)22(24,25)26)12-11-17(21)10-9-15-5-7-16(14-27)8-6-15/h1-8,11-13H,9-10H2
InChIKeyVCTPFXGLOHXTIL-UHFFFAOYSA-N
MW385.82 g/mol
LogP6.68
Rot. Bonds4

About 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile

4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile (PubChem CID 57044335) has the molecular formula C22H15ClF3N and a molecular weight of 385.82 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile
PubChem CID57044335
Molecular FormulaC22H15ClF3N
Molecular Weight385.82 g/mol
Exact Mass385.08
IUPAC Name4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H15ClF3N/c23-21-13-18(19-3-1-2-4-20(19)22(24,25)26)12-11-17(21)10-9-15-5-7-16(14-27)8-6-15/h1-8,11-13H,9-10H2
InChIKeyVCTPFXGLOHXTIL-UHFFFAOYSA-N
XLogP6.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(2-chloro-4-phenylphenyl)ethyl]benzonitrile
CID 56986950
2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
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2-[2-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 118842268
4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
CID 57031804
2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile
CID 67654756
2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 82039542
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 90722010
2-amino-5-[2-(trifluoromethyl)phenyl]benzonitrile
CID 118839696
4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
2-chloro-4-[2-(trifluoromethyl)phenyl]benzenesulfonyl chloride
CID 165350148
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
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2-[4-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 25184588

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile (CID 57044335) is 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile is N#Cc1ccc(CCc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile?
The InChIKey is VCTPFXGLOHXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N/c23-21-13-18(19-3-1-2-4-20(19)22(24,25)26)12-11-17(21)10-9-15-5-7-16(14-27)8-6-15/h1-8,11-13H,9-10H2.
What are the key properties of 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile?
4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile has a molecular weight of 385.82 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 57044335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).