5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol

C13H18BrFN2O3 — CID 106145185

IUPAC5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrFN2O3/c1-13(2,4-3-5-18)8-16-11-7-10(15)9(14)6-12(11)17(19)20/h6-7,16,18H,3-5,8H2,1-2H3
InChIKeyAXUXGMFDDVZBEQ-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.71
Rot. Bonds7

About 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol

5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106145185) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106145185
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrFN2O3/c1-13(2,4-3-5-18)8-16-11-7-10(15)9(14)6-12(11)17(19)20/h6-7,16,18H,3-5,8H2,1-2H3
InChIKeyAXUXGMFDDVZBEQ-UHFFFAOYSA-N
XLogP3.71
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.71
H-Bond Donors ≤ 52
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 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-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

3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
2-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
CID 176824039
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol (CID 106145185) is 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is AXUXGMFDDVZBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-13(2,4-3-5-18)8-16-11-7-10(15)9(14)6-12(11)17(19)20/h6-7,16,18H,3-5,8H2,1-2H3.
What are the key properties of 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 349.20 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106145185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).