3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol

C10H9BrF3N3O2 — CID 170827165

IUPAC3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3N3O2/c11-5-1-2-6(7(3-5)10(12,13)14)9(19)8(18)4-16-17-15/h1-3,8-9,18-19H,4H2
InChIKeyLICYHQCFDJQBQF-UHFFFAOYSA-N
MW340.10 g/mol
LogP3.17
Rot. Bonds4

About 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol

3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 170827165) has the molecular formula C10H9BrF3N3O2 and a molecular weight of 340.10 g/mol. Its IUPAC name is 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID170827165
Molecular FormulaC10H9BrF3N3O2
Molecular Weight340.10 g/mol
Exact Mass338.98
IUPAC Name3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3N3O2/c11-5-1-2-6(7(3-5)10(12,13)14)9(19)8(18)4-16-17-15/h1-3,8-9,18-19H,4H2
InChIKeyLICYHQCFDJQBQF-UHFFFAOYSA-N
XLogP3.17
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 53.17
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

4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
3-azido-1-[3-bromo-5-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827273
3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170826888
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol
CID 107333682
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
3-azido-1-(3-bromo-4-pyridinyl)propane-1,2-diol
CID 170827435
3-azido-1-(2-bromo-3-pyridinyl)propane-1,2-diol
CID 170827081

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol (CID 170827165) is 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is LICYHQCFDJQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O2/c11-5-1-2-6(7(3-5)10(12,13)14)9(19)8(18)4-16-17-15/h1-3,8-9,18-19H,4H2.
What are the key properties of 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol?
3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 340.10 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170827165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).