2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide

C12H8ClF4N3O — CID 95741363

IUPAC2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1c(F)cccc1Cl
InChIInChI=1S/C12H8ClF4N3O/c13-8-2-1-3-9(14)10(8)11(21)19-7-4-18-20(5-7)6-12(15,16)17/h1-5H,6H2,(H,19,21)
InChIKeyGUQMOIBBXFNSDY-UHFFFAOYSA-N
MW321.66 g/mol
LogP3.49
Rot. Bonds3

About 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide

2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide (PubChem CID 95741363) has the molecular formula C12H8ClF4N3O and a molecular weight of 321.66 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide
PubChem CID95741363
Molecular FormulaC12H8ClF4N3O
Molecular Weight321.66 g/mol
Exact Mass321.03
IUPAC Name2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1c(F)cccc1Cl
InChIInChI=1S/C12H8ClF4N3O/c13-8-2-1-3-9(14)10(8)11(21)19-7-4-18-20(5-7)6-12(15,16)17/h1-5H,6H2,(H,19,21)
InChIKeyGUQMOIBBXFNSDY-UHFFFAOYSA-N
XLogP3.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744763
2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286
2-chloro-6-fluoro-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
CID 91629068
2-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 95741358
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
2-chloro-6-fluoro-N-pyridin-4-ylbenzamide
CID 25236808
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
2-chloro-6-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide
CID 97428040
2-(4-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 95741406
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide (CID 95741363) is 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC(F)(F)F)c1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide?
The InChIKey is GUQMOIBBXFNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O/c13-8-2-1-3-9(14)10(8)11(21)19-7-4-18-20(5-7)6-12(15,16)17/h1-5H,6H2,(H,19,21).
What are the key properties of 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide?
2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide has a molecular weight of 321.66 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 95741363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).