2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile

C14H7ClF4N2 — CID 56604826

IUPAC2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C14H7ClF4N2/c15-13-11(14(17,18)19)5-6-12(21-13)10(7-20)8-1-3-9(16)4-2-8/h1-6,10H
InChIKeySBEYCALFZTWYEU-UHFFFAOYSA-N
MW314.67 g/mol
LogP4.55
Rot. Bonds2

About 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile

2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 56604826) has the molecular formula C14H7ClF4N2 and a molecular weight of 314.67 g/mol. Its IUPAC name is 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile
PubChem CID56604826
Molecular FormulaC14H7ClF4N2
Molecular Weight314.67 g/mol
Exact Mass314.02
IUPAC Name2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C14H7ClF4N2/c15-13-11(14(17,18)19)5-6-12(21-13)10(7-20)8-1-3-9(16)4-2-8/h1-6,10H
InChIKeySBEYCALFZTWYEU-UHFFFAOYSA-N
XLogP4.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.67
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile (CID 56604826) is 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)c1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is SBEYCALFZTWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4N2/c15-13-11(14(17,18)19)5-6-12(21-13)10(7-20)8-1-3-9(16)4-2-8/h1-6,10H.
What are the key properties of 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile?
2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 314.67 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 56604826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).