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

C14H7Cl2F3N2 — CID 56604840

IUPAC2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C14H7Cl2F3N2/c15-9-3-1-8(2-4-9)10(7-20)12-6-5-11(13(16)21-12)14(17,18)19/h1-6,10H
InChIKeyFXVCMQFDZYHQNC-UHFFFAOYSA-N
MW331.12 g/mol
LogP5.06
Rot. Bonds2

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

2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 56604840) has the molecular formula C14H7Cl2F3N2 and a molecular weight of 331.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID56604840
Molecular FormulaC14H7Cl2F3N2
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C14H7Cl2F3N2/c15-9-3-1-8(2-4-9)10(7-20)12-6-5-11(13(16)21-12)14(17,18)19/h1-6,10H
InChIKeyFXVCMQFDZYHQNC-UHFFFAOYSA-N
XLogP5.06
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.12
LogP ≤ 55.06
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-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 56604840) is 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is N#CC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is FXVCMQFDZYHQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N2/c15-9-3-1-8(2-4-9)10(7-20)12-6-5-11(13(16)21-12)14(17,18)19/h1-6,10H.
What are the key properties of 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 331.12 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 56604840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).