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

C7H3ClF3N3 — CID 43154616

IUPAC4-azido-1-chloro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H3ClF3N3/c8-6-2-1-4(13-14-12)3-5(6)7(9,10)11/h1-3H
InChIKeyIVDVTPMVJIOFSP-UHFFFAOYSA-N
MW221.57 g/mol
LogP4.30
Rot. Bonds1

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

4-azido-1-chloro-2-(trifluoromethyl)benzene (PubChem CID 43154616) has the molecular formula C7H3ClF3N3 and a molecular weight of 221.57 g/mol. Its IUPAC name is 4-azido-1-chloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-azido-1-chloro-2-(trifluoromethyl)benzene
PubChem CID43154616
Molecular FormulaC7H3ClF3N3
Molecular Weight221.57 g/mol
Exact Mass221.00
IUPAC Name4-azido-1-chloro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H3ClF3N3/c8-6-2-1-4(13-14-12)3-5(6)7(9,10)11/h1-3H
InChIKeyIVDVTPMVJIOFSP-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 4-azido-1-chloro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-azido-1-chloro-2-(trifluoromethyl)benzene (CID 43154616) is 4-azido-1-chloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-azido-1-chloro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-azido-1-chloro-2-(trifluoromethyl)benzene is [N-]=[N+]=Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-azido-1-chloro-2-(trifluoromethyl)benzene?
The InChIKey is IVDVTPMVJIOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3N3/c8-6-2-1-4(13-14-12)3-5(6)7(9,10)11/h1-3H.
What are the key properties of 4-azido-1-chloro-2-(trifluoromethyl)benzene?
4-azido-1-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 4-azido-1-chloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 43154616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).