1-(1-azidobutyl)-2-(trifluoromethyl)benzene

C11H12F3N3 — CID 91482298

IUPAC1-(1-azidobutyl)-2-(trifluoromethyl)benzene
SMILESCCCC(N=[N+]=[N-])c1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-2-5-10(16-17-15)8-6-3-4-7-9(8)11(12,13)14/h3-4,6-7,10H,2,5H2,1H3
InChIKeySURICOBVFCJQTR-UHFFFAOYSA-N
MW243.23 g/mol
LogP4.86
Rot. Bonds4

About 1-(1-azidobutyl)-2-(trifluoromethyl)benzene

1-(1-azidobutyl)-2-(trifluoromethyl)benzene (PubChem CID 91482298) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(1-azidobutyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azidobutyl)-2-(trifluoromethyl)benzene
PubChem CID91482298
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name1-(1-azidobutyl)-2-(trifluoromethyl)benzene
SMILESCCCC(N=[N+]=[N-])c1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-2-5-10(16-17-15)8-6-3-4-7-9(8)11(12,13)14/h3-4,6-7,10H,2,5H2,1H3
InChIKeySURICOBVFCJQTR-UHFFFAOYSA-N
XLogP4.86
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 54.86
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

N,3-dimethyl-1-[2-(trifluoromethyl)phenyl]hexan-1-amine
CID 115845337
1-[(1R)-1-azidopropyl]-2-fluorobenzene
CID 104853505
2-(aminomethyl)-1-[2-(trifluoromethyl)phenyl]pentan-1-ol
CID 79411718
[2-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]hydrazine
CID 105304834
N-[1-[2-(trifluoromethyl)phenyl]ethyl]hexan-3-amine
CID 63476565
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
5-methyl-3-[2-(trifluoromethyl)phenyl]hexan-1-ol
CID 112509156
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
3-cyclopropyl-N-propyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 104994854

Frequently Asked Questions

What is the IUPAC name of 1-(1-azidobutyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azidobutyl)-2-(trifluoromethyl)benzene (CID 91482298) is 1-(1-azidobutyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azidobutyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azidobutyl)-2-(trifluoromethyl)benzene is CCCC(N=[N+]=[N-])c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(1-azidobutyl)-2-(trifluoromethyl)benzene?
The InChIKey is SURICOBVFCJQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-2-5-10(16-17-15)8-6-3-4-7-9(8)11(12,13)14/h3-4,6-7,10H,2,5H2,1H3.
What are the key properties of 1-(1-azidobutyl)-2-(trifluoromethyl)benzene?
1-(1-azidobutyl)-2-(trifluoromethyl)benzene has a molecular weight of 243.23 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidobutyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 91482298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).