4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol

C11H11F4N3O2 — CID 171879991

IUPAC4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H11F4N3O2/c12-9-6(2-1-3-7(9)11(13,14)15)10(20)8(19)4-5-17-18-16/h1-3,8,10,19-20H,4-5H2
InChIKeyCYWJVLNZNHJUON-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.94
Rot. Bonds5

About 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol

4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171879991) has the molecular formula C11H11F4N3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171879991
Molecular FormulaC11H11F4N3O2
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H11F4N3O2/c12-9-6(2-1-3-7(9)11(13,14)15)10(20)8(19)4-5-17-18-16/h1-3,8,10,19-20H,4-5H2
InChIKeyCYWJVLNZNHJUON-UHFFFAOYSA-N
XLogP2.94
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol
CID 171879785
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171879992

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171879991) is 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is CYWJVLNZNHJUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O2/c12-9-6(2-1-3-7(9)11(13,14)15)10(20)8(19)4-5-17-18-16/h1-3,8,10,19-20H,4-5H2.
What are the key properties of 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol?
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 293.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171879991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).