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

C13H18BrFN2O3 — CID 106350836

IUPAC3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrFN2O3/c1-13(2,3)12(4-5-18)16-10-6-8(14)9(15)7-11(10)17(19)20/h6-7,12,16,18H,4-5H2,1-3H3
InChIKeyHUFUTAHRRISVJC-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.71
Rot. Bonds5

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

3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106350836) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106350836
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrFN2O3/c1-13(2,3)12(4-5-18)16-10-6-8(14)9(15)7-11(10)17(19)20/h6-7,12,16,18H,4-5H2,1-3H3
InChIKeyHUFUTAHRRISVJC-UHFFFAOYSA-N
XLogP3.71
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920
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
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
CID 116737298
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 114177080
5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
CID 107816498

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol (CID 106350836) is 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)Nc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is HUFUTAHRRISVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-13(2,3)12(4-5-18)16-10-6-8(14)9(15)7-11(10)17(19)20/h6-7,12,16,18H,4-5H2,1-3H3.
What are the key properties of 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 349.20 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106350836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).