4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide

C15H12F2N4O — CID 58271131

IUPAC4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide
SMILESCC(NC(=O)n1nnc2c(F)cc(F)cc21)c1ccccc1
InChIInChI=1S/C15H12F2N4O/c1-9(10-5-3-2-4-6-10)18-15(22)21-13-8-11(16)7-12(17)14(13)19-20-21/h2-9H,1H3,(H,18,22)
InChIKeyLTWOZNISZPRADM-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.03
Rot. Bonds2

About 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide

4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide (PubChem CID 58271131) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide.

Molecular Properties

Compound Name4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide
PubChem CID58271131
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide
SMILESCC(NC(=O)n1nnc2c(F)cc(F)cc21)c1ccccc1
InChIInChI=1S/C15H12F2N4O/c1-9(10-5-3-2-4-6-10)18-15(22)21-13-8-11(16)7-12(17)14(13)19-20-21/h2-9H,1H3,(H,18,22)
InChIKeyLTWOZNISZPRADM-UHFFFAOYSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
N-(2,4-difluorophenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 7393082
5-(2,4-difluoroanilino)-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 109280871
6-(2,4-difluoroanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109156252
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-(8-fluoro-6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349717
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
The IUPAC name of 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide (CID 58271131) is 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide.
What is the SMILES notation for 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
The canonical SMILES for 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide is CC(NC(=O)n1nnc2c(F)cc(F)cc21)c1ccccc1.
What is the InChIKey of 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
The InChIKey is LTWOZNISZPRADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c1-9(10-5-3-2-4-6-10)18-15(22)21-13-8-11(16)7-12(17)14(13)19-20-21/h2-9H,1H3,(H,18,22).
What are the key properties of 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide has a molecular weight of 302.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide is sourced from PubChem (CID 58271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).