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

C9H7F4N3 — CID 122538938

IUPAC1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C9H7F4N3/c1-5(15-16-14)7-3-2-6(4-8(7)10)9(11,12)13/h2-5H,1H3
InChIKeyUNKQWIKGPZZAQC-UHFFFAOYSA-N
MW233.17 g/mol
LogP4.22
Rot. Bonds2

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

1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene (PubChem CID 122538938) has the molecular formula C9H7F4N3 and a molecular weight of 233.17 g/mol. Its IUPAC name is 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene
PubChem CID122538938
Molecular FormulaC9H7F4N3
Molecular Weight233.17 g/mol
Exact Mass233.06
IUPAC Name1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene
SMILESCC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C9H7F4N3/c1-5(15-16-14)7-3-2-6(4-8(7)10)9(11,12)13/h2-5H,1H3
InChIKeyUNKQWIKGPZZAQC-UHFFFAOYSA-N
XLogP4.22
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 54.22
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

(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
CID 113461248
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171248868
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
CID 170267047
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene
CID 104853653

Frequently Asked Questions

What is the IUPAC name of 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene (CID 122538938) is 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene is CC(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is UNKQWIKGPZZAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3/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-fluoro-4-(trifluoromethyl)benzene?
1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 233.17 g/mol, XLogP of 4.22, 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-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 122538938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).