1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol

C9H9F2NO5 — CID 170818529

IUPAC1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1c(F)cc(F)cc1C(O)C(O)CO
InChIInChI=1S/C9H9F2NO5/c10-4-1-5(9(15)7(14)3-13)8(12(16)17)6(11)2-4/h1-2,7,9,13-15H,3H2
InChIKeyTYJWTXFPJRWVFK-UHFFFAOYSA-N
MW249.17 g/mol
LogP0.26
Rot. Bonds4

About 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol

1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol (PubChem CID 170818529) has the molecular formula C9H9F2NO5 and a molecular weight of 249.17 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
PubChem CID170818529
Molecular FormulaC9H9F2NO5
Molecular Weight249.17 g/mol
Exact Mass249.04
IUPAC Name1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1c(F)cc(F)cc1C(O)C(O)CO
InChIInChI=1S/C9H9F2NO5/c10-4-1-5(9(15)7(14)3-13)8(12(16)17)6(11)2-4/h1-2,7,9,13-15H,3H2
InChIKeyTYJWTXFPJRWVFK-UHFFFAOYSA-N
XLogP0.26
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946
2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 113426255
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
CID 23541886
1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol
CID 170817825
3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
CID 170828714
1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820569
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
1-(3-chloro-5-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817813
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
1-(2-chloro-5-fluorophenyl)propane-1,2,3-triol
CID 170817435

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol?
The IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol (CID 170818529) is 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol is O=[N+]([O-])c1c(F)cc(F)cc1C(O)C(O)CO.
What is the InChIKey of 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol?
The InChIKey is TYJWTXFPJRWVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO5/c10-4-1-5(9(15)7(14)3-13)8(12(16)17)6(11)2-4/h1-2,7,9,13-15H,3H2.
What are the key properties of 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol?
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol has a molecular weight of 249.17 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol is sourced from PubChem (CID 170818529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).