1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol

C11H15FN2O4 — CID 171890662

IUPAC1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4/c1-13-5-4-10(15)11(16)8-3-2-7(12)6-9(8)14(17)18/h2-3,6,10-11,13,15-16H,4-5H2,1H3
InChIKeyDZIZHUHCIIGBBP-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.74
Rot. Bonds6

About 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol

1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890662) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890662
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4/c1-13-5-4-10(15)11(16)8-3-2-7(12)6-9(8)14(17)18/h2-3,6,10-11,13,15-16H,4-5H2,1H3
InChIKeyDZIZHUHCIIGBBP-UHFFFAOYSA-N
XLogP0.74
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.74
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-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol (CID 171890662) is 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is DZIZHUHCIIGBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-13-5-4-10(15)11(16)8-3-2-7(12)6-9(8)14(17)18/h2-3,6,10-11,13,15-16H,4-5H2,1H3.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol?
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 258.25 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).