3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol

C10H9F4N3O3 — CID 170826902

IUPAC3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F4N3O3/c11-6-3-5(9(19)7(18)4-16-17-15)1-2-8(6)20-10(12,13)14/h1-3,7,9,18-19H,4H2
InChIKeyHXXSNPOMUPTBSJ-UHFFFAOYSA-N
MW295.19 g/mol
LogP2.43
Rot. Bonds5

About 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol

3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol (PubChem CID 170826902) has the molecular formula C10H9F4N3O3 and a molecular weight of 295.19 g/mol. Its IUPAC name is 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
PubChem CID170826902
Molecular FormulaC10H9F4N3O3
Molecular Weight295.19 g/mol
Exact Mass295.06
IUPAC Name3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F4N3O3/c11-6-3-5(9(19)7(18)4-16-17-15)1-2-8(6)20-10(12,13)14/h1-3,7,9,18-19H,4H2
InChIKeyHXXSNPOMUPTBSJ-UHFFFAOYSA-N
XLogP2.43
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 52.43
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

5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
(1R)-2-azido-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83093152
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
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
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol (CID 170826902) is 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol?
The InChIKey is HXXSNPOMUPTBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O3/c11-6-3-5(9(19)7(18)4-16-17-15)1-2-8(6)20-10(12,13)14/h1-3,7,9,18-19H,4H2.
What are the key properties of 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol?
3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol has a molecular weight of 295.19 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 170826902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).