1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene

C8H5F4N3O — CID 169325979

IUPAC1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1c(N=[N+]=[N-])cc(F)cc1C(F)(F)F
InChIInChI=1S/C8H5F4N3O/c1-16-7-5(8(10,11)12)2-4(9)3-6(7)14-15-13/h2-3H,1H3
InChIKeyUSSGPEXNWGKYMA-UHFFFAOYSA-N
MW235.14 g/mol
LogP3.79
Rot. Bonds2

About 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene

1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene (PubChem CID 169325979) has the molecular formula C8H5F4N3O and a molecular weight of 235.14 g/mol. Its IUPAC name is 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene
PubChem CID169325979
Molecular FormulaC8H5F4N3O
Molecular Weight235.14 g/mol
Exact Mass235.04
IUPAC Name1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1c(N=[N+]=[N-])cc(F)cc1C(F)(F)F
InChIInChI=1S/C8H5F4N3O/c1-16-7-5(8(10,11)12)2-4(9)3-6(7)14-15-13/h2-3H,1H3
InChIKeyUSSGPEXNWGKYMA-UHFFFAOYSA-N
XLogP3.79
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene (CID 169325979) is 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene is COc1c(N=[N+]=[N-])cc(F)cc1C(F)(F)F.
What is the InChIKey of 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene?
The InChIKey is USSGPEXNWGKYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4N3O/c1-16-7-5(8(10,11)12)2-4(9)3-6(7)14-15-13/h2-3H,1H3.
What are the key properties of 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene?
1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene has a molecular weight of 235.14 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 169325979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).