1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol

C10H13FN2O4 — CID 171858387

IUPAC1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-12-5-8(14)10(15)6-3-2-4-7(11)9(6)13(16)17/h2-4,8,10,12,14-15H,5H2,1H3
InChIKeyXUCLTJQWFKCIRF-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.35
Rot. Bonds5

About 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol

1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171858387) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171858387
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-12-5-8(14)10(15)6-3-2-4-7(11)9(6)13(16)17/h2-4,8,10,12,14-15H,5H2,1H3
InChIKeyXUCLTJQWFKCIRF-UHFFFAOYSA-N
XLogP0.35
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.35
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-fluoro-2-nitrophenyl)-3-(methylamino)propane-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

3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858474
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol (CID 171858387) is 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is XUCLTJQWFKCIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-12-5-8(14)10(15)6-3-2-4-7(11)9(6)13(16)17/h2-4,8,10,12,14-15H,5H2,1H3.
What are the key properties of 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 244.22 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).