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

C12H16BrFN2O3 — CID 106350561

IUPAC3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrFN2O3/c1-7(2)10(3-4-17)15-11-6-9(14)8(13)5-12(11)16(18)19/h5-7,10,15,17H,3-4H2,1-2H3
InChIKeyNAAFOKRWUQEHRQ-UHFFFAOYSA-N
MW335.17 g/mol
LogP3.32
Rot. Bonds6

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

3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol (PubChem CID 106350561) has the molecular formula C12H16BrFN2O3 and a molecular weight of 335.17 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
PubChem CID106350561
Molecular FormulaC12H16BrFN2O3
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrFN2O3/c1-7(2)10(3-4-17)15-11-6-9(14)8(13)5-12(11)16(18)19/h5-7,10,15,17H,3-4H2,1-2H3
InChIKeyNAAFOKRWUQEHRQ-UHFFFAOYSA-N
XLogP3.32
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 53.32
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-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350836
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol (CID 106350561) is 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol is CC(C)C(CCO)Nc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol?
The InChIKey is NAAFOKRWUQEHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3/c1-7(2)10(3-4-17)15-11-6-9(14)8(13)5-12(11)16(18)19/h5-7,10,15,17H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol?
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol has a molecular weight of 335.17 g/mol, XLogP of 3.32, 6 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)-4-methylpentan-1-ol is sourced from PubChem (CID 106350561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).