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

C11H12F3N3O3 — CID 170826888

IUPAC3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-1-2-8(6(3-7)5-18)10(20)9(19)4-16-17-15/h1-3,9-10,18-20H,4-5H2
InChIKeyPYMNTWNKILKKFB-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.90
Rot. Bonds5

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

3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 170826888) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID170826888
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-1-2-8(6(3-7)5-18)10(20)9(19)4-16-17-15/h1-3,9-10,18-20H,4-5H2
InChIKeyPYMNTWNKILKKFB-UHFFFAOYSA-N
XLogP1.90
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827165
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
CID 170826678
3-azido-1-[3-bromo-5-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827273
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
[2-[(1R)-1,2-diaminoethyl]-5-(trifluoromethyl)phenyl]methanol
CID 66518100
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
3-azido-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170826749
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol (CID 170826888) is 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(C(F)(F)F)cc1CO.
What is the InChIKey of 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is PYMNTWNKILKKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)7-1-2-8(6(3-7)5-18)10(20)9(19)4-16-17-15/h1-3,9-10,18-20H,4-5H2.
What are the key properties of 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 291.23 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170826888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).