2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile

C15H9ClF3NO — CID 134631021

IUPAC2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H9ClF3NO/c16-14-6-1-10(7-8-20)9-13(14)11-2-4-12(5-3-11)21-15(17,18)19/h1-6,9H,7H2
InChIKeyMKUOUHKIUPEHFY-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.97
Rot. Bonds3

About 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile

2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile (PubChem CID 134631021) has the molecular formula C15H9ClF3NO and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
PubChem CID134631021
Molecular FormulaC15H9ClF3NO
Molecular Weight311.69 g/mol
Exact Mass311.03
IUPAC Name2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H9ClF3NO/c16-14-6-1-10(7-8-20)9-13(14)11-2-4-12(5-3-11)21-15(17,18)19/h1-6,9H,7H2
InChIKeyMKUOUHKIUPEHFY-UHFFFAOYSA-N
XLogP4.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-chloro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094110
2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 119011409
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 59820837
1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119016233
2-[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 133094062
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
CID 121234688
2-chloro-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118999105

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile (CID 134631021) is 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile is N#CCc1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile?
The InChIKey is MKUOUHKIUPEHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO/c16-14-6-1-10(7-8-20)9-13(14)11-2-4-12(5-3-11)21-15(17,18)19/h1-6,9H,7H2.
What are the key properties of 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile?
2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile has a molecular weight of 311.69 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile is sourced from PubChem (CID 134631021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).