1-azido-4-chloro-2-(trifluoromethyl)benzene

C7H3ClF3N3 — CID 43154612

IUPAC1-azido-4-chloro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C7H3ClF3N3/c8-4-1-2-6(13-14-12)5(3-4)7(9,10)11/h1-3H
InChIKeyTVQCWYKTHXALLV-UHFFFAOYSA-N
MW221.57 g/mol
LogP4.30
Rot. Bonds1

About 1-azido-4-chloro-2-(trifluoromethyl)benzene

1-azido-4-chloro-2-(trifluoromethyl)benzene (PubChem CID 43154612) has the molecular formula C7H3ClF3N3 and a molecular weight of 221.57 g/mol. Its IUPAC name is 1-azido-4-chloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-azido-4-chloro-2-(trifluoromethyl)benzene
PubChem CID43154612
Molecular FormulaC7H3ClF3N3
Molecular Weight221.57 g/mol
Exact Mass221.00
IUPAC Name1-azido-4-chloro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C7H3ClF3N3/c8-4-1-2-6(13-14-12)5(3-4)7(9,10)11/h1-3H
InChIKeyTVQCWYKTHXALLV-UHFFFAOYSA-N
XLogP4.30
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.57
LogP ≤ 54.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-4-chloro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-azido-4-chloro-2-(trifluoromethyl)benzene (CID 43154612) is 1-azido-4-chloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-azido-4-chloro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-azido-4-chloro-2-(trifluoromethyl)benzene is [N-]=[N+]=Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-azido-4-chloro-2-(trifluoromethyl)benzene?
The InChIKey is TVQCWYKTHXALLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3N3/c8-4-1-2-6(13-14-12)5(3-4)7(9,10)11/h1-3H.
What are the key properties of 1-azido-4-chloro-2-(trifluoromethyl)benzene?
1-azido-4-chloro-2-(trifluoromethyl)benzene has a molecular weight of 221.57 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-chloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 43154612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).