3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one

C17H17BrFNO — CID 116598686

IUPAC3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)cc1Br)c1ccc(N)cc1
InChIInChI=1S/C17H17BrFNO/c1-17(2,12-4-7-14(20)8-5-12)16(21)9-11-3-6-13(19)10-15(11)18/h3-8,10H,9,20H2,1-2H3
InChIKeyNMVFIFSPABWNLO-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.26
Rot. Bonds4

About 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one

3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one (PubChem CID 116598686) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
PubChem CID116598686
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)cc1Br)c1ccc(N)cc1
InChIInChI=1S/C17H17BrFNO/c1-17(2,12-4-7-14(20)8-5-12)16(21)9-11-3-6-13(19)10-15(11)18/h3-8,10H,9,20H2,1-2H3
InChIKeyNMVFIFSPABWNLO-UHFFFAOYSA-N
XLogP4.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one 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-(4-aminophenyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-2-one
CID 116598714
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350488
3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
CID 116598810
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
CID 116598766
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79063196
1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599131
1-(2-bromo-4-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 63408189
4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
CID 81004360
N-[(2-bromo-4-fluorophenyl)methoxy]-2-methyl-2-phenylpropanamide
CID 56574415
1-(4-amino-3-pyridinyl)-3-(4-fluorophenyl)-3-methylbutan-2-one
CID 64759762
3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one
CID 116598836

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one (CID 116598686) is 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one is CC(C)(C(=O)Cc1ccc(F)cc1Br)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one?
The InChIKey is NMVFIFSPABWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-17(2,12-4-7-14(20)8-5-12)16(21)9-11-3-6-13(19)10-15(11)18/h3-8,10H,9,20H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one?
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one has a molecular weight of 350.23 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 116598686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).