1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol

C13H18BrFN2O3 — CID 106287733

IUPAC1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrFN2O3/c1-3-8(4-2)13(18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,8,13,16,18H,3-4,7H2,1-2H3
InChIKeyNFDJHSHBRRTZSJ-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.71
Rot. Bonds7

About 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol

1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol (PubChem CID 106287733) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
PubChem CID106287733
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrFN2O3/c1-3-8(4-2)13(18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,8,13,16,18H,3-4,7H2,1-2H3
InChIKeyNFDJHSHBRRTZSJ-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 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-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)-1,1-difluoropropan-2-ol
CID 114093822
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
CID 107816498
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol?
The IUPAC name of 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol (CID 106287733) is 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol is CCC(CC)C(O)CNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol?
The InChIKey is NFDJHSHBRRTZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-3-8(4-2)13(18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,8,13,16,18H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol?
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-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 1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol is sourced from PubChem (CID 106287733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).