2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline

C14H9ClF3N3 — CID 63375402

IUPAC2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESFC(F)(F)c1ccn(-c2cc(CCl)nc3ccccc23)n1
InChIInChI=1S/C14H9ClF3N3/c15-8-9-7-12(10-3-1-2-4-11(10)19-9)21-6-5-13(20-21)14(16,17)18/h1-7H,8H2
InChIKeyFDLZKVWDGPKKEH-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.18
Rot. Bonds2

About 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline

2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (PubChem CID 63375402) has the molecular formula C14H9ClF3N3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
PubChem CID63375402
Molecular FormulaC14H9ClF3N3
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESFC(F)(F)c1ccn(-c2cc(CCl)nc3ccccc23)n1
InChIInChI=1S/C14H9ClF3N3/c15-8-9-7-12(10-3-1-2-4-11(10)19-9)21-6-5-13(20-21)14(16,17)18/h1-7H,8H2
InChIKeyFDLZKVWDGPKKEH-UHFFFAOYSA-N
XLogP4.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The IUPAC name of 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (CID 63375402) is 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.
What is the SMILES notation for 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The canonical SMILES for 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is FC(F)(F)c1ccn(-c2cc(CCl)nc3ccccc23)n1.
What is the InChIKey of 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The InChIKey is FDLZKVWDGPKKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3/c15-8-9-7-12(10-3-1-2-4-11(10)19-9)21-6-5-13(20-21)14(16,17)18/h1-7H,8H2.
What are the key properties of 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline has a molecular weight of 311.69 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is sourced from PubChem (CID 63375402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).