3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine

C12H7ClF3N — CID 19079387

IUPAC3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine
SMILESFc1cc(-c2cncc(CCl)c2)cc(F)c1F
InChIInChI=1S/C12H7ClF3N/c13-4-7-1-9(6-17-5-7)8-2-10(14)12(16)11(15)3-8/h1-3,5-6H,4H2
InChIKeyHZLRAKIGCDSPIA-UHFFFAOYSA-N
MW257.64 g/mol
LogP3.90
Rot. Bonds2

About 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine

3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine (PubChem CID 19079387) has the molecular formula C12H7ClF3N and a molecular weight of 257.64 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine
PubChem CID19079387
Molecular FormulaC12H7ClF3N
Molecular Weight257.64 g/mol
Exact Mass257.02
IUPAC Name3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine
SMILESFc1cc(-c2cncc(CCl)c2)cc(F)c1F
InChIInChI=1S/C12H7ClF3N/c13-4-7-1-9(6-17-5-7)8-2-10(14)12(16)11(15)3-8/h1-3,5-6H,4H2
InChIKeyHZLRAKIGCDSPIA-UHFFFAOYSA-N
XLogP3.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine?
The IUPAC name of 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine (CID 19079387) is 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine.
What is the SMILES notation for 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine?
The canonical SMILES for 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine is Fc1cc(-c2cncc(CCl)c2)cc(F)c1F.
What is the InChIKey of 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine?
The InChIKey is HZLRAKIGCDSPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N/c13-4-7-1-9(6-17-5-7)8-2-10(14)12(16)11(15)3-8/h1-3,5-6H,4H2.
What are the key properties of 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine?
3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine has a molecular weight of 257.64 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3,4,5-trifluorophenyl)pyridine is sourced from PubChem (CID 19079387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).