2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole

C14H9ClF3N3 — CID 127035402

IUPAC2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1ccc2nn(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H9ClF3N3/c15-11-4-1-9(2-5-11)8-21-19-12-6-3-10(14(16,17)18)7-13(12)20-21/h1-7H,8H2
InChIKeyNJFVYZDBDUTOHZ-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.15
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole

2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole (PubChem CID 127035402) has the molecular formula C14H9ClF3N3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole
PubChem CID127035402
Molecular FormulaC14H9ClF3N3
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1ccc2nn(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H9ClF3N3/c15-11-4-1-9(2-5-11)8-21-19-12-6-3-10(14(16,17)18)7-13(12)20-21/h1-7H,8H2
InChIKeyNJFVYZDBDUTOHZ-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole (CID 127035402) is 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole is FC(F)(F)c1ccc2nn(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is NJFVYZDBDUTOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3/c15-11-4-1-9(2-5-11)8-21-19-12-6-3-10(14(16,17)18)7-13(12)20-21/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole?
2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 311.69 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 127035402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).