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

C11H12F3N3O2S — CID 171879992

IUPAC4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)20-8-3-1-2-7(6-8)10(19)9(18)4-5-16-17-15/h1-3,6,9-10,18-19H,4-5H2
InChIKeyONVVQLJYNPMJLW-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.39
Rot. Bonds6

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

4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol (PubChem CID 171879992) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
PubChem CID171879992
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)20-8-3-1-2-7(6-8)10(19)9(18)4-5-16-17-15/h1-3,6,9-10,18-19H,4-5H2
InChIKeyONVVQLJYNPMJLW-UHFFFAOYSA-N
XLogP3.39
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576
3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171879435
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
4-azido-1-(2-methyl-4-pyridinyl)butane-1,2-diol
CID 171878958

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol (CID 171879992) is 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
The InChIKey is ONVVQLJYNPMJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)20-8-3-1-2-7(6-8)10(19)9(18)4-5-16-17-15/h1-3,6,9-10,18-19H,4-5H2.
What are the key properties of 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol has a molecular weight of 307.30 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171879992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).