3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol

C9H10F2N2O4 — CID 170828714

IUPAC3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H10F2N2O4/c10-5-1-4(9(15)7(14)3-12)2-6(11)8(5)13(16)17/h1-2,7,9,14-15H,3,12H2
InChIKeyGPXZREFXZSXODE-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.23
Rot. Bonds4

About 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol

3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol (PubChem CID 170828714) has the molecular formula C9H10F2N2O4 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
PubChem CID170828714
Molecular FormulaC9H10F2N2O4
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H10F2N2O4/c10-5-1-4(9(15)7(14)3-12)2-6(11)8(5)13(16)17/h1-2,7,9,14-15H,3,12H2
InChIKeyGPXZREFXZSXODE-UHFFFAOYSA-N
XLogP0.23
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.23
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-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820569
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
9H-fluoren-9-ylmethyl N-[3-(3,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834866
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170828651
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol (CID 170828714) is 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol is NCC(O)C(O)c1cc(F)c([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol?
The InChIKey is GPXZREFXZSXODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4/c10-5-1-4(9(15)7(14)3-12)2-6(11)8(5)13(16)17/h1-2,7,9,14-15H,3,12H2.
What are the key properties of 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol?
3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol has a molecular weight of 248.19 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170828714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).