1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine

C12H16BrFN2O2 — CID 66109943

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1cc(F)c(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16BrFN2O2/c1-7(2)11(15-3)5-8-4-10(14)9(13)6-12(8)16(17)18/h4,6-7,11,15H,5H2,1-3H3
InChIKeyQAYBLFIBMGLRKK-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.28
Rot. Bonds5

About 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine

1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine (PubChem CID 66109943) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
PubChem CID66109943
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1cc(F)c(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16BrFN2O2/c1-7(2)11(15-3)5-8-4-10(14)9(13)6-12(8)16(17)18/h4,6-7,11,15H,5H2,1-3H3
InChIKeyQAYBLFIBMGLRKK-UHFFFAOYSA-N
XLogP3.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
CID 66102471
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 115556332
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052
1-(5-bromo-3-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 63202365
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 79523278

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine (CID 66109943) is 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine is CNC(Cc1cc(F)c(Br)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine?
The InChIKey is QAYBLFIBMGLRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7(2)11(15-3)5-8-4-10(14)9(13)6-12(8)16(17)18/h4,6-7,11,15H,5H2,1-3H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine?
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine has a molecular weight of 319.17 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 66109943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).