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

C9H8F3N3 — CID 101480597

IUPAC1-(1-azidoethyl)-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3/c1-6(14-15-13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,1H3
InChIKeyLLNUOERZVCLBMV-UHFFFAOYSA-N
MW215.18 g/mol
LogP4.08
Rot. Bonds2

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

1-(1-azidoethyl)-4-(trifluoromethyl)benzene (PubChem CID 101480597) has the molecular formula C9H8F3N3 and a molecular weight of 215.18 g/mol. Its IUPAC name is 1-(1-azidoethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azidoethyl)-4-(trifluoromethyl)benzene
PubChem CID101480597
Molecular FormulaC9H8F3N3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Name1-(1-azidoethyl)-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3/c1-6(14-15-13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,1H3
InChIKeyLLNUOERZVCLBMV-UHFFFAOYSA-N
XLogP4.08
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 54.08
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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Related Compounds

1-(4-Methylphenyl)ethylamine
CID 577386
4-(Trifluoromethyl)benzylamine
CID 76804
alpha-Methyl-4-(trifluoromethyl)benzeneethanamine
CID 121502
(4-Ethylphenyl)methanamine
CID 3870219
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)benzylamine
CID 16211122
Benzene, 1,1'-(azidomethylene)bis-
CID 145979
4-(Trifluoromethyl)benzylamine Hydrochloride
CID 16090351
Methyl((1-(4-(trifluoromethyl)phenyl)ethyl))amine
CID 21251050
(1R)-1-(3-(Trifluoromethyl)phenyl)ethylamine
CID 2782448
alpha-(Trifluoromethyl)benzenemethanamine
CID 89166
(+)-1-(4-Methylphenyl)ethylamine
CID 7015756
(S)-1-(p-tolyl)ethanamine
CID 7015759

Frequently Asked Questions

What is the IUPAC name of 1-(1-azidoethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azidoethyl)-4-(trifluoromethyl)benzene (CID 101480597) is 1-(1-azidoethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azidoethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azidoethyl)-4-(trifluoromethyl)benzene is CC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-azidoethyl)-4-(trifluoromethyl)benzene?
The InChIKey is LLNUOERZVCLBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3/c1-6(14-15-13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,1H3.
What are the key properties of 1-(1-azidoethyl)-4-(trifluoromethyl)benzene?
1-(1-azidoethyl)-4-(trifluoromethyl)benzene has a molecular weight of 215.18 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 101480597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).