2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile

C16H12F3NO — CID 172650232

IUPAC2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1ccccc1-c1cc(C(F)(F)F)ccc1CC#N
InChIInChI=1S/C16H12F3NO/c1-21-15-5-3-2-4-13(15)14-10-12(16(17,18)19)7-6-11(14)8-9-20/h2-7,10H,8H2,1H3
InChIKeyRAEYCMLOUFXVJX-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.45
Rot. Bonds3

About 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile

2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 172650232) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID172650232
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1ccccc1-c1cc(C(F)(F)F)ccc1CC#N
InChIInChI=1S/C16H12F3NO/c1-21-15-5-3-2-4-13(15)14-10-12(16(17,18)19)7-6-11(14)8-9-20/h2-7,10H,8H2,1H3
InChIKeyRAEYCMLOUFXVJX-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 131869127
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
[2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]methanol
CID 118848836
2-(2-methoxyanilino)-5-(trifluoromethyl)benzonitrile
CID 43331039
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
2-[6-(2-methoxyphenyl)-2-methyl-3-pyridinyl]acetonitrile
CID 82452851
2-[5-fluoro-2-[2-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 118822081
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine
CID 68629743

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile (CID 172650232) is 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile is COc1ccccc1-c1cc(C(F)(F)F)ccc1CC#N.
What is the InChIKey of 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is RAEYCMLOUFXVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-21-15-5-3-2-4-13(15)14-10-12(16(17,18)19)7-6-11(14)8-9-20/h2-7,10H,8H2,1H3.
What are the key properties of 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile?
2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 291.27 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 172650232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).