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

C15H12F3N3O — CID 127035403

IUPAC2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
SMILESCOc1ccc(Cn2nc3ccc(C(F)(F)F)cc3n2)cc1
InChIInChI=1S/C15H12F3N3O/c1-22-12-5-2-10(3-6-12)9-21-19-13-7-4-11(15(16,17)18)8-14(13)20-21/h2-8H,9H2,1H3
InChIKeyYHFMIZHNSAVXCJ-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.51
Rot. Bonds3

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

2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole (PubChem CID 127035403) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
PubChem CID127035403
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
SMILESCOc1ccc(Cn2nc3ccc(C(F)(F)F)cc3n2)cc1
InChIInChI=1S/C15H12F3N3O/c1-22-12-5-2-10(3-6-12)9-21-19-13-7-4-11(15(16,17)18)8-14(13)20-21/h2-8H,9H2,1H3
InChIKeyYHFMIZHNSAVXCJ-UHFFFAOYSA-N
XLogP3.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole (CID 127035403) is 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole is COc1ccc(Cn2nc3ccc(C(F)(F)F)cc3n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is YHFMIZHNSAVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-22-12-5-2-10(3-6-12)9-21-19-13-7-4-11(15(16,17)18)8-14(13)20-21/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole?
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 307.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 127035403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).