2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile

C14H9F3N2 — CID 46316264

IUPAC2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(-c2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2/c15-14(16,17)13-8-10(1-4-18)7-12(9-13)11-2-5-19-6-3-11/h2-3,5-9H,1H2
InChIKeySWPIYMSUPNRNEM-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.83
Rot. Bonds2

About 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile

2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 46316264) has the molecular formula C14H9F3N2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID46316264
Molecular FormulaC14H9F3N2
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(-c2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2/c15-14(16,17)13-8-10(1-4-18)7-12(9-13)11-2-5-19-6-3-11/h2-3,5-9H,1H2
InChIKeySWPIYMSUPNRNEM-UHFFFAOYSA-N
XLogP3.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile (CID 46316264) is 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(-c2ccncc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is SWPIYMSUPNRNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2/c15-14(16,17)13-8-10(1-4-18)7-12(9-13)11-2-5-19-6-3-11/h2-3,5-9H,1H2.
What are the key properties of 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile?
2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 262.23 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 46316264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).