4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one

C12H16FNO — CID 116916536

IUPAC4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(CN)CC(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO/c1-12(2,8-14)7-11(15)9-5-3-4-6-10(9)13/h3-6H,7-8,14H2,1-2H3
InChIKeyXZIDELGVXYJLAQ-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.38
Rot. Bonds4

About 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one

4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one (PubChem CID 116916536) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one
PubChem CID116916536
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(CN)CC(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO/c1-12(2,8-14)7-11(15)9-5-3-4-6-10(9)13/h3-6H,7-8,14H2,1-2H3
InChIKeyXZIDELGVXYJLAQ-UHFFFAOYSA-N
XLogP2.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115157287
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1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one
CID 116924095
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
4-amino-N-[2-(2-fluorophenyl)ethyl]-N,3,3-trimethylbutanamide
CID 115157456
N-(1-amino-2-phenylpropan-2-yl)-2-fluorobenzamide
CID 105060348
1-(2-fluorophenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]propan-1-one
CID 113476348
4-amino-1-(3-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116916448
1-(2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724047
1-(2-fluorophenyl)pentane-1,3-dione
CID 28896114

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one (CID 116916536) is 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one is CC(C)(CN)CC(=O)c1ccccc1F.
What is the InChIKey of 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one?
The InChIKey is XZIDELGVXYJLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-12(2,8-14)7-11(15)9-5-3-4-6-10(9)13/h3-6H,7-8,14H2,1-2H3.
What are the key properties of 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one?
4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one has a molecular weight of 209.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 116916536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).