N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline

C15H13F3N4O — CID 2733059

IUPACN-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1ccc2c(c1)nnn2CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O/c1-10-2-7-14-13(8-10)20-21-22(14)9-19-11-3-5-12(6-4-11)23-15(16,17)18/h2-8,19H,9H2,1H3
InChIKeyPLFYBNNLORDSGS-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.71
Rot. Bonds4

About N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 2733059) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID2733059
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC NameN-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1ccc2c(c1)nnn2CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O/c1-10-2-7-14-13(8-10)20-21-22(14)9-19-11-3-5-12(6-4-11)23-15(16,17)18/h2-8,19H,9H2,1H3
InChIKeyPLFYBNNLORDSGS-UHFFFAOYSA-N
XLogP3.71
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline (CID 2733059) is N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline is Cc1ccc2c(c1)nnn2CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is PLFYBNNLORDSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-10-2-7-14-13(8-10)20-21-22(14)9-19-11-3-5-12(6-4-11)23-15(16,17)18/h2-8,19H,9H2,1H3.
What are the key properties of N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 322.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylbenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 2733059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).