2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline

C15H14BrFN2O2 — CID 114829049

IUPAC2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
SMILESCC(Cc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H14BrFN2O2/c1-10(8-11-4-2-3-5-14(11)17)18-15-7-6-12(19(20)21)9-13(15)16/h2-7,9-10,18H,8H2,1H3
InChIKeyLGVHMLCEQSCCII-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.54
Rot. Bonds5

About 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline

2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline (PubChem CID 114829049) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
PubChem CID114829049
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
SMILESCC(Cc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H14BrFN2O2/c1-10(8-11-4-2-3-5-14(11)17)18-15-7-6-12(19(20)21)9-13(15)16/h2-7,9-10,18H,8H2,1H3
InChIKeyLGVHMLCEQSCCII-UHFFFAOYSA-N
XLogP4.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.54
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 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline 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

3-fluoro-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114830485
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
2,4,6-tribromo-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 114828434
N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
CID 34316646
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2,5-difluoro-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 114828016
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540045
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline (CID 114829049) is 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline is CC(Cc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline?
The InChIKey is LGVHMLCEQSCCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10(8-11-4-2-3-5-14(11)17)18-15-7-6-12(19(20)21)9-13(15)16/h2-7,9-10,18H,8H2,1H3.
What are the key properties of 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline?
2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline has a molecular weight of 353.19 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline is sourced from PubChem (CID 114829049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).