1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine

C9H10BrFN2O2 — CID 66110527

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
SMILESCC(N)Cc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrFN2O2/c1-5(12)2-6-3-8(11)7(10)4-9(6)13(14)15/h3-5H,2,12H2,1H3
InChIKeyVYPYFMSVOWBNJT-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine

1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine (PubChem CID 66110527) has the molecular formula C9H10BrFN2O2 and a molecular weight of 277.09 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
PubChem CID66110527
Molecular FormulaC9H10BrFN2O2
Molecular Weight277.09 g/mol
Exact Mass275.99
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
SMILESCC(N)Cc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrFN2O2/c1-5(12)2-6-3-8(11)7(10)4-9(6)13(14)15/h3-5H,2,12H2,1H3
InChIKeyVYPYFMSVOWBNJT-UHFFFAOYSA-N
XLogP2.39
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.39
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'}

Analyze 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine 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

1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
5-(2-aminopropyl)-2-methoxy-4-nitrophenol
CID 170864461
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine (CID 66110527) is 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine is CC(N)Cc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine?
The InChIKey is VYPYFMSVOWBNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O2/c1-5(12)2-6-3-8(11)7(10)4-9(6)13(14)15/h3-5H,2,12H2,1H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine?
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine has a molecular weight of 277.09 g/mol, XLogP of 2.39, 3 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)propan-2-amine is sourced from PubChem (CID 66110527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).