2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one

C12H15F2NO — CID 116611562

IUPAC2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2,3)11(15)10(16)7-4-8(13)6-9(14)5-7/h4-6,11H,15H2,1-3H3
InChIKeyGHGUKBMLBBNTHT-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.52
Rot. Bonds2

About 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one

2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one (PubChem CID 116611562) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
PubChem CID116611562
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2,3)11(15)10(16)7-4-8(13)6-9(14)5-7/h4-6,11H,15H2,1-3H3
InChIKeyGHGUKBMLBBNTHT-UHFFFAOYSA-N
XLogP2.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004
(2R)-2-amino-N-(3,5-difluorophenyl)-3,3-dimethylbutanamide
CID 103928376
1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 116708370
2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 116611598
1-(3,5-difluorophenyl)-2,2-difluoroethanone
CID 91636131
2-amino-1-(3,5-difluorophenyl)-3-methoxypropan-1-one
CID 116594175
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
(2S)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 62614363
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
2-amino-1-(3,5-difluorophenyl)pent-4-en-1-one
CID 116607060
2-amino-1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 103397216

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one (CID 116611562) is 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one is CC(C)(C)C(N)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one?
The InChIKey is GHGUKBMLBBNTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-12(2,3)11(15)10(16)7-4-8(13)6-9(14)5-7/h4-6,11H,15H2,1-3H3.
What are the key properties of 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one?
2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one has a molecular weight of 227.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 116611562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).