1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol

C11H14F2N2O4 — CID 171890907

IUPAC1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O4/c1-14-3-2-9(16)11(17)7-4-6(12)5-8(13)10(7)15(18)19/h4-5,9,11,14,16-17H,2-3H2,1H3
InChIKeyUTGDJLVIWMIECJ-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.88
Rot. Bonds6

About 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol

1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890907) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890907
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC Name1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O4/c1-14-3-2-9(16)11(17)7-4-6(12)5-8(13)10(7)15(18)19/h4-5,9,11,14,16-17H,2-3H2,1H3
InChIKeyUTGDJLVIWMIECJ-UHFFFAOYSA-N
XLogP0.88
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.88
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'}

Analyze 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol (CID 171890907) is 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is UTGDJLVIWMIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c1-14-3-2-9(16)11(17)7-4-6(12)5-8(13)10(7)15(18)19/h4-5,9,11,14,16-17H,2-3H2,1H3.
What are the key properties of 1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 276.24 g/mol, XLogP of 0.88, 6 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)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).