3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol

C9H8Cl2FN3O2 — CID 170825846

IUPAC3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C9H8Cl2FN3O2/c10-5-1-4(2-6(11)8(5)12)9(17)7(16)3-14-15-13/h1-2,7,9,16-17H,3H2
InChIKeyRIWYQAWSQKUENR-UHFFFAOYSA-N
MW280.09 g/mol
LogP2.84
Rot. Bonds4

About 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol

3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol (PubChem CID 170825846) has the molecular formula C9H8Cl2FN3O2 and a molecular weight of 280.09 g/mol. Its IUPAC name is 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
PubChem CID170825846
Molecular FormulaC9H8Cl2FN3O2
Molecular Weight280.09 g/mol
Exact Mass279.00
IUPAC Name3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C9H8Cl2FN3O2/c10-5-1-4(2-6(11)8(5)12)9(17)7(16)3-14-15-13/h1-2,7,9,16-17H,3H2
InChIKeyRIWYQAWSQKUENR-UHFFFAOYSA-N
XLogP2.84
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 52.84
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170825942
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
CID 170826051
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
(1R)-2-azido-1-(3,5-dichloro-2-fluorophenyl)ethanol
CID 165499072

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol (CID 170825846) is 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol?
The InChIKey is RIWYQAWSQKUENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FN3O2/c10-5-1-4(2-6(11)8(5)12)9(17)7(16)3-14-15-13/h1-2,7,9,16-17H,3H2.
What are the key properties of 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol?
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol has a molecular weight of 280.09 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 170825846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).