N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline

C14H11F3N4O — CID 2733052

IUPACN-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)22-11-7-5-10(6-8-11)18-9-21-13-4-2-1-3-12(13)19-20-21/h1-8,18H,9H2
InChIKeyIHMZGYLCPYKJPK-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.40
Rot. Bonds4

About N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline

N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 2733052) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID2733052
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC NameN-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)22-11-7-5-10(6-8-11)18-9-21-13-4-2-1-3-12(13)19-20-21/h1-8,18H,9H2
InChIKeyIHMZGYLCPYKJPK-UHFFFAOYSA-N
XLogP3.40
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.40
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-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline (CID 2733052) is N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCn2nnc3ccccc32)cc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is IHMZGYLCPYKJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c15-14(16,17)22-11-7-5-10(6-8-11)18-9-21-13-4-2-1-3-12(13)19-20-21/h1-8,18H,9H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline?
N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 308.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 2733052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).