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

C9H7ClF3N3 — CID 122539218

IUPAC1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7ClF3N3/c1-5(15-16-14)7-3-2-6(4-8(7)10)9(11,12)13/h2-5H,1H3
InChIKeyWGUDAJNOUPEIKT-UHFFFAOYSA-N
MW249.62 g/mol
LogP4.73
Rot. Bonds2

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

1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene (PubChem CID 122539218) has the molecular formula C9H7ClF3N3 and a molecular weight of 249.62 g/mol. Its IUPAC name is 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene
PubChem CID122539218
Molecular FormulaC9H7ClF3N3
Molecular Weight249.62 g/mol
Exact Mass249.03
IUPAC Name1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7ClF3N3/c1-5(15-16-14)7-3-2-6(4-8(7)10)9(11,12)13/h2-5H,1H3
InChIKeyWGUDAJNOUPEIKT-UHFFFAOYSA-N
XLogP4.73
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 54.73
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-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene (CID 122539218) is 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene is CC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene?
The InChIKey is WGUDAJNOUPEIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3/c1-5(15-16-14)7-3-2-6(4-8(7)10)9(11,12)13/h2-5H,1H3.
What are the key properties of 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene?
1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene has a molecular weight of 249.62 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethyl)-2-chloro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 122539218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).