1-azido-4-(trifluoromethyl)benzene

C7H4F3N3 — CID 10899381

IUPAC1-azido-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H4F3N3/c8-7(9,10)5-1-3-6(4-2-5)12-13-11/h1-4H
InChIKeyQNHZUKXPSZACNB-UHFFFAOYSA-N
MW187.12 g/mol
LogP3.65
Rot. Bonds1

About 1-azido-4-(trifluoromethyl)benzene

1-azido-4-(trifluoromethyl)benzene (PubChem CID 10899381) has the molecular formula C7H4F3N3 and a molecular weight of 187.12 g/mol. Its IUPAC name is 1-azido-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-azido-4-(trifluoromethyl)benzene
PubChem CID10899381
Molecular FormulaC7H4F3N3
Molecular Weight187.12 g/mol
Exact Mass187.04
IUPAC Name1-azido-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H4F3N3/c8-7(9,10)5-1-3-6(4-2-5)12-13-11/h1-4H
InChIKeyQNHZUKXPSZACNB-UHFFFAOYSA-N
XLogP3.65
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-azido-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-(trifluoromethyl)benzene?
The IUPAC name of 1-azido-4-(trifluoromethyl)benzene (CID 10899381) is 1-azido-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-azido-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-azido-4-(trifluoromethyl)benzene is [N-]=[N+]=Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-azido-4-(trifluoromethyl)benzene?
The InChIKey is QNHZUKXPSZACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3/c8-7(9,10)5-1-3-6(4-2-5)12-13-11/h1-4H.
What are the key properties of 1-azido-4-(trifluoromethyl)benzene?
1-azido-4-(trifluoromethyl)benzene has a molecular weight of 187.12 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-(trifluoromethyl)benzene is sourced from PubChem (CID 10899381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).