2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol

C10H12F2N2O3 — CID 103847000

IUPAC2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
SMILESCC(CO)N(C)c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12F2N2O3/c1-6(5-15)13(2)10-8(11)3-7(14(16)17)4-9(10)12/h3-4,6,15H,5H2,1-2H3
InChIKeyKIAXSYBKGBQUKD-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.69
Rot. Bonds4

About 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol

2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol (PubChem CID 103847000) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
PubChem CID103847000
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
SMILESCC(CO)N(C)c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12F2N2O3/c1-6(5-15)13(2)10-8(11)3-7(14(16)17)4-9(10)12/h3-4,6,15H,5H2,1-2H3
InChIKeyKIAXSYBKGBQUKD-UHFFFAOYSA-N
XLogP1.69
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol 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

2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 113426255
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
CID 16658947
3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
2-(3-fluoro-2-methoxy-5-nitrophenyl)propan-1-ol
CID 117329910
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine
CID 166477825
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol?
The IUPAC name of 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol (CID 103847000) is 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol.
What is the SMILES notation for 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol?
The canonical SMILES for 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol is CC(CO)N(C)c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol?
The InChIKey is KIAXSYBKGBQUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-6(5-15)13(2)10-8(11)3-7(14(16)17)4-9(10)12/h3-4,6,15H,5H2,1-2H3.
What are the key properties of 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol?
2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol has a molecular weight of 246.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol is sourced from PubChem (CID 103847000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).