3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one

C18H20FNO — CID 114350488

IUPAC3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
SMILESCc1cc(F)ccc1CC(=O)C(C)(C)c1ccc(N)cc1
InChIInChI=1S/C18H20FNO/c1-12-10-15(19)7-4-13(12)11-17(21)18(2,3)14-5-8-16(20)9-6-14/h4-10H,11,20H2,1-3H3
InChIKeyMKPRUUHJSQHNNA-UHFFFAOYSA-N
MW285.36 g/mol
LogP3.81
Rot. Bonds4

About 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one

3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one (PubChem CID 114350488) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
PubChem CID114350488
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC Name3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
SMILESCc1cc(F)ccc1CC(=O)C(C)(C)c1ccc(N)cc1
InChIInChI=1S/C18H20FNO/c1-12-10-15(19)7-4-13(12)11-17(21)18(2,3)14-5-8-16(20)9-6-14/h4-10H,11,20H2,1-3H3
InChIKeyMKPRUUHJSQHNNA-UHFFFAOYSA-N
XLogP3.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-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-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
3-(4-aminophenyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-2-one
CID 116598714
3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
CID 116598766
2-(4-aminophenyl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 80549657
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
CID 116598810
2-(4-aminophenyl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 80549576
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899883
1-(4-amino-3-pyridinyl)-3-(4-fluorophenyl)-3-methylbutan-2-one
CID 64759762
2-(4-aminophenyl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one
CID 106883112

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one (CID 114350488) is 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one is Cc1cc(F)ccc1CC(=O)C(C)(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
The InChIKey is MKPRUUHJSQHNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO/c1-12-10-15(19)7-4-13(12)11-17(21)18(2,3)14-5-8-16(20)9-6-14/h4-10H,11,20H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one has a molecular weight of 285.36 g/mol, XLogP of 3.81, 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-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 114350488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).