2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride

C19H17ClF3N3O — CID 158062941

IUPAC2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESNCCc1ccccc1.O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N2O.C8H11N/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7;9-7-6-8-4-2-1-3-5-8/h1-6H;1-5H,6-7,9H2
InChIKeyFKWHKWOCXCMJCL-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.46
Rot. Bonds4

About 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride

2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 158062941) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID158062941
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESNCCc1ccccc1.O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N2O.C8H11N/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7;9-7-6-8-4-2-1-3-5-8/h1-6H;1-5H,6-7,9H2
InChIKeyFKWHKWOCXCMJCL-UHFFFAOYSA-N
XLogP4.46
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine
CID 159637242
S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807996
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
CID 159026578
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 97238123
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923

Frequently Asked Questions

What is the IUPAC name of 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 158062941) is 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride is NCCc1ccccc1.O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is FKWHKWOCXCMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O.C8H11N/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7;9-7-6-8-4-2-1-3-5-8/h1-6H;1-5H,6-7,9H2.
What are the key properties of 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride?
2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 395.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 158062941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).