N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline

C14H11F3N4 — CID 728557

IUPACN-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCn2nnc3ccccc32)c1
InChIInChI=1S/C14H11F3N4/c15-14(16,17)10-4-3-5-11(8-10)18-9-21-13-7-2-1-6-12(13)19-20-21/h1-8,18H,9H2
InChIKeyMWNMXFODLHSTMI-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.52
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline

N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 728557) has the molecular formula C14H11F3N4 and a molecular weight of 292.26 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID728557
Molecular FormulaC14H11F3N4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC NameN-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCn2nnc3ccccc32)c1
InChIInChI=1S/C14H11F3N4/c15-14(16,17)10-4-3-5-11(8-10)18-9-21-13-7-2-1-6-12(13)19-20-21/h1-8,18H,9H2
InChIKeyMWNMXFODLHSTMI-UHFFFAOYSA-N
XLogP3.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline (CID 728557) is N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NCn2nnc3ccccc32)c1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is MWNMXFODLHSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4/c15-14(16,17)10-4-3-5-11(8-10)18-9-21-13-7-2-1-6-12(13)19-20-21/h1-8,18H,9H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline?
N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 292.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).