2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile

C16H9F6N — CID 118996851

IUPAC2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1ccc(-c2ccccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-4-2-1-3-11(13)12-6-5-10(7-8-23)9-14(12)16(20,21)22/h1-6,9H,7H2
InChIKeyJPMDDUHWVVTWQK-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.46
Rot. Bonds2

About 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile

2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile (PubChem CID 118996851) has the molecular formula C16H9F6N and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
PubChem CID118996851
Molecular FormulaC16H9F6N
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1ccc(-c2ccccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-4-2-1-3-11(13)12-6-5-10(7-8-23)9-14(12)16(20,21)22/h1-6,9H,7H2
InChIKeyJPMDDUHWVVTWQK-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-[3-pyridin-3-yl-4-(trifluoromethyl)phenyl]acetonitrile
CID 46316261
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
2-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 134628875
2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 134623346
4-iodo-2-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 119019022
4-(chloromethyl)-1-fluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 94297138
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzaldehyde
CID 134617334
2-[5-amino-2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 134629149
2-[4-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 25184588

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile (CID 118996851) is 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile is N#CCc1ccc(-c2ccccc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The InChIKey is JPMDDUHWVVTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N/c17-15(18,19)13-4-2-1-3-11(13)12-6-5-10(7-8-23)9-14(12)16(20,21)22/h1-6,9H,7H2.
What are the key properties of 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile has a molecular weight of 329.24 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile is sourced from PubChem (CID 118996851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).