2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile

C21H12F6N2 — CID 134623346

IUPAC2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(-c2ccccc2C(F)(F)F)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H12F6N2/c22-20(23,24)17-7-3-1-5-14(17)13-11-16(19(9-10-28)29-12-13)15-6-2-4-8-18(15)21(25,26)27/h1-8,11-12H,9H2
InChIKeyZKQPRZGZTBQEME-UHFFFAOYSA-N
MW406.33 g/mol
LogP6.52
Rot. Bonds3

About 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile

2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile (PubChem CID 134623346) has the molecular formula C21H12F6N2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
PubChem CID134623346
Molecular FormulaC21H12F6N2
Molecular Weight406.33 g/mol
Exact Mass406.09
IUPAC Name2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(-c2ccccc2C(F)(F)F)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H12F6N2/c22-20(23,24)17-7-3-1-5-14(17)13-11-16(19(9-10-28)29-12-13)15-6-2-4-8-18(15)21(25,26)27/h1-8,11-12H,9H2
InChIKeyZKQPRZGZTBQEME-UHFFFAOYSA-N
XLogP6.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 134628875
3,5-bis[2-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 134623343
2-chloro-5-[2-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 118998520
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
2,3-dichloro-5-[2-(trifluoromethyl)phenyl]pyridine
CID 118815216
2,3-dimethyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 145031967
[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine
CID 131866305
2,5-bis[2-(trifluoromethyl)phenyl]pyridin-3-amine
CID 134624057
2-[5-amino-2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 134629149
[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methanamine
CID 71301549
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
2-[3-pyridin-3-yl-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 131870344

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile (CID 134623346) is 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile is N#CCc1ncc(-c2ccccc2C(F)(F)F)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile?
The InChIKey is ZKQPRZGZTBQEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2/c22-20(23,24)17-7-3-1-5-14(17)13-11-16(19(9-10-28)29-12-13)15-6-2-4-8-18(15)21(25,26)27/h1-8,11-12H,9H2.
What are the key properties of 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile?
2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile has a molecular weight of 406.33 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134623346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).