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

C16H9F6N — CID 134623086

IUPAC2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-5-3-10(4-6-13)12-2-1-11(7-8-23)14(9-12)16(20,21)22/h1-6,9H,7H2
InChIKeyONFZJWFDHOLLTG-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.46
Rot. Bonds2

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

2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile (PubChem CID 134623086) has the molecular formula C16H9F6N and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
PubChem CID134623086
Molecular FormulaC16H9F6N
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-5-3-10(4-6-13)12-2-1-11(7-8-23)14(9-12)16(20,21)22/h1-6,9H,7H2
InChIKeyONFZJWFDHOLLTG-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-[4-(3-fluorophenyl)-2-(trifluoromethyl)phenyl]acetonitrile
CID 46313415
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 134618326
2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]acetonitrile
CID 23074381
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
2-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetonitrile
CID 134622080
2-[2-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316258
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
2-[4-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 25184588
2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile
CID 57432018
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile (CID 134623086) is 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile is N#CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The InChIKey is ONFZJWFDHOLLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N/c17-15(18,19)13-5-3-10(4-6-13)12-2-1-11(7-8-23)14(9-12)16(20,21)22/h1-6,9H,7H2.
What are the key properties of 2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile?
2-[2-(trifluoromethyl)-4-[4-(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-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile is sourced from PubChem (CID 134623086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).