3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol

C10H11ClFN3O2 — CID 170825868

IUPAC3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
SMILESCc1c(F)ccc(C(O)C(O)CN=[N+]=[N-])c1Cl
InChIInChI=1S/C10H11ClFN3O2/c1-5-7(12)3-2-6(9(5)11)10(17)8(16)4-14-15-13/h2-3,8,10,16-17H,4H2,1H3
InChIKeyXSMHVIZPRVSETH-UHFFFAOYSA-N
MW259.67 g/mol
LogP2.49
Rot. Bonds4

About 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol

3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol (PubChem CID 170825868) has the molecular formula C10H11ClFN3O2 and a molecular weight of 259.67 g/mol. Its IUPAC name is 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
PubChem CID170825868
Molecular FormulaC10H11ClFN3O2
Molecular Weight259.67 g/mol
Exact Mass259.05
IUPAC Name3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
SMILESCc1c(F)ccc(C(O)C(O)CN=[N+]=[N-])c1Cl
InChIInChI=1S/C10H11ClFN3O2/c1-5-7(12)3-2-6(9(5)11)10(17)8(16)4-14-15-13/h2-3,8,10,16-17H,4H2,1H3
InChIKeyXSMHVIZPRVSETH-UHFFFAOYSA-N
XLogP2.49
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 52.49
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-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol
CID 170826101
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
CID 171881103
3-azido-1-(6-fluoro-2-methyl-3-pyridinyl)propane-1,2-diol
CID 170825728
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
3-azido-1-(2,6-dimethyl-3-pyridinyl)propane-1,2-diol
CID 170825757
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
3-azido-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170826749
2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
CID 170825905
1-(2-chloro-4-fluoro-3-methylphenyl)ethanol
CID 130090893

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol (CID 170825868) is 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol is Cc1c(F)ccc(C(O)C(O)CN=[N+]=[N-])c1Cl.
What is the InChIKey of 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol?
The InChIKey is XSMHVIZPRVSETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O2/c1-5-7(12)3-2-6(9(5)11)10(17)8(16)4-14-15-13/h2-3,8,10,16-17H,4H2,1H3.
What are the key properties of 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol?
3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol has a molecular weight of 259.67 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 170825868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).