4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide

C17H14ClF3N4O — CID 58271130

IUPAC4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide
SMILESCc1cccc(C)c1CNC(=O)n1nnc2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C17H14ClF3N4O/c1-9-4-3-5-10(2)12(9)8-22-16(26)25-14-7-11(17(19,20)21)6-13(18)15(14)23-24-25/h3-7H,8H2,1-2H3,(H,22,26)
InChIKeyDFKXMQRFTJLJJZ-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.48
Rot. Bonds2

About 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide

4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide (PubChem CID 58271130) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide
PubChem CID58271130
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide
SMILESCc1cccc(C)c1CNC(=O)n1nnc2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C17H14ClF3N4O/c1-9-4-3-5-10(2)12(9)8-22-16(26)25-14-7-11(17(19,20)21)6-13(18)15(14)23-24-25/h3-7H,8H2,1-2H3,(H,22,26)
InChIKeyDFKXMQRFTJLJJZ-UHFFFAOYSA-N
XLogP4.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide?
The IUPAC name of 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide (CID 58271130) is 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide?
The canonical SMILES for 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide is Cc1cccc(C)c1CNC(=O)n1nnc2c(Cl)cc(C(F)(F)F)cc21.
What is the InChIKey of 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide?
The InChIKey is DFKXMQRFTJLJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-9-4-3-5-10(2)12(9)8-22-16(26)25-14-7-11(17(19,20)21)6-13(18)15(14)23-24-25/h3-7H,8H2,1-2H3,(H,22,26).
What are the key properties of 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide?
4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide has a molecular weight of 382.77 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,6-dimethylphenyl)methyl]-6-(trifluoromethyl)benzotriazole-1-carboxamide is sourced from PubChem (CID 58271130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).