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

C11H14BrFN2O3 — CID 113294087

IUPAC3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-11(2,6-16)5-14-9-4-8(13)7(12)3-10(9)15(17)18/h3-4,14,16H,5-6H2,1-2H3
InChIKeyWPGXAKHAAOIHIM-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.93
Rot. Bonds5

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

3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol (PubChem CID 113294087) has the molecular formula C11H14BrFN2O3 and a molecular weight of 321.15 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
PubChem CID113294087
Molecular FormulaC11H14BrFN2O3
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC Name3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-11(2,6-16)5-14-9-4-8(13)7(12)3-10(9)15(17)18/h3-4,14,16H,5-6H2,1-2H3
InChIKeyWPGXAKHAAOIHIM-UHFFFAOYSA-N
XLogP2.93
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.93
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

5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858
2-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol (CID 113294087) is 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is WPGXAKHAAOIHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3/c1-11(2,6-16)5-14-9-4-8(13)7(12)3-10(9)15(17)18/h3-4,14,16H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol?
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 321.15 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 113294087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).