1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

C12H3Cl3F6N2O — CID 141466675

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H3Cl3F6N2O/c13-6-1-4(11(16,17)18)2-7(14)8(6)23-3-5(10(15)24)9(22-23)12(19,20)21/h1-3H
InChIKeyAUMUSIJUFDLAQC-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.60
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 141466675) has the molecular formula C12H3Cl3F6N2O and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID141466675
Molecular FormulaC12H3Cl3F6N2O
Molecular Weight411.52 g/mol
Exact Mass409.92
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H3Cl3F6N2O/c13-6-1-4(11(16,17)18)2-7(14)8(6)23-3-5(10(15)24)9(22-23)12(19,20)21/h1-3H
InChIKeyAUMUSIJUFDLAQC-UHFFFAOYSA-N
XLogP5.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 141466675) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is O=C(Cl)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is AUMUSIJUFDLAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl3F6N2O/c13-6-1-4(11(16,17)18)2-7(14)8(6)23-3-5(10(15)24)9(22-23)12(19,20)21/h1-3H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 411.52 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 141466675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).