2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile

C21H12F6N2 — CID 134618326

IUPAC2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F6N2/c22-20(23,24)16-6-1-13(2-7-16)18-10-5-15(11-12-28)19(29-18)14-3-8-17(9-4-14)21(25,26)27/h1-10H,11H2
InChIKeyPMQSZLOGEBXZSY-UHFFFAOYSA-N
MW406.33 g/mol
LogP6.52
Rot. Bonds3

About 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile

2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile (PubChem CID 134618326) has the molecular formula C21H12F6N2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
PubChem CID134618326
Molecular FormulaC21H12F6N2
Molecular Weight406.33 g/mol
Exact Mass406.09
IUPAC Name2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F6N2/c22-20(23,24)16-6-1-13(2-7-16)18-10-5-15(11-12-28)19(29-18)14-3-8-17(9-4-14)21(25,26)27/h1-10H,11H2
InChIKeyPMQSZLOGEBXZSY-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-[2,6-bis(3,4-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 133094362
2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134623086
2-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetonitrile
CID 134622080
2-[6-fluoro-2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 133089773
2-(6-fluoro-2-phenyl-3-pyridinyl)acetonitrile
CID 131870107
2-[2-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316258
2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]acetonitrile
CID 23074381
2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 131054376
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile
CID 142035255
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
2-[2-chloro-6-(3,5-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 119014344

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile (CID 134618326) is 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile is N#CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile?
The InChIKey is PMQSZLOGEBXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2/c22-20(23,24)16-6-1-13(2-7-16)18-10-5-15(11-12-28)19(29-18)14-3-8-17(9-4-14)21(25,26)27/h1-10H,11H2.
What are the key properties of 2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile?
2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-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-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134618326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).