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

C17H18FNO — CID 116598766

IUPAC3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccccc1F)c1ccc(N)cc1
InChIInChI=1S/C17H18FNO/c1-17(2,13-7-9-14(19)10-8-13)16(20)11-12-5-3-4-6-15(12)18/h3-10H,11,19H2,1-2H3
InChIKeyJEEHHUPASFTOKS-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.50
Rot. Bonds4

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

3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one (PubChem CID 116598766) has the molecular formula C17H18FNO and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
PubChem CID116598766
Molecular FormulaC17H18FNO
Molecular Weight271.33 g/mol
Exact Mass271.14
IUPAC Name3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccccc1F)c1ccc(N)cc1
InChIInChI=1S/C17H18FNO/c1-17(2,13-7-9-14(19)10-8-13)16(20)11-12-5-3-4-6-15(12)18/h3-10H,11,19H2,1-2H3
InChIKeyJEEHHUPASFTOKS-UHFFFAOYSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
CID 116598810
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350488
3-(4-aminophenyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-2-one
CID 116598714
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
N-(2,2-dimethylpropyl)-2-(2-fluorophenyl)acetamide
CID 110472861
2-(3,4-difluorophenyl)-1-(2-fluorophenyl)propan-2-ol
CID 114832741
2-(4-aminophenyl)-2-methylpropanamide;hydrochloride
CID 155973359
2-(2-fluorophenyl)acetamide;hydrochloride
CID 68904503
4-amino-N-[2-(2-fluorophenyl)ethylcarbamoyl]benzamide
CID 108900107
1-(2-fluorophenyl)-2-methylpropan-2-amine;hydrochloride
CID 70701058
1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one
CID 63409988

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one (CID 116598766) is 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one is CC(C)(C(=O)Cc1ccccc1F)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one?
The InChIKey is JEEHHUPASFTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-17(2,13-7-9-14(19)10-8-13)16(20)11-12-5-3-4-6-15(12)18/h3-10H,11,19H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one?
3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one has a molecular weight of 271.33 g/mol, XLogP of 3.50, 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-fluorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 116598766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).