2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one

C13H18FNO — CID 116611598

IUPAC2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
SMILESCc1cc(F)ccc1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C13H18FNO/c1-8-7-9(14)5-6-10(8)11(16)12(15)13(2,3)4/h5-7,12H,15H2,1-4H3
InChIKeyMHJNBFFBTDPQLJ-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.69
Rot. Bonds2

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

2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one (PubChem CID 116611598) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
PubChem CID116611598
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
SMILESCc1cc(F)ccc1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C13H18FNO/c1-8-7-9(14)5-6-10(8)11(16)12(15)13(2,3)4/h5-7,12H,15H2,1-4H3
InChIKeyMHJNBFFBTDPQLJ-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116612404
2-amino-1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 103397216
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
CID 116611562
4-amino-1-(4-fluoro-2-methylphenyl)-4-methylpentan-1-one
CID 116571504
2-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116590511
2-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916
3-amino-1-(5-fluoro-2-methylphenyl)-4,4-dimethylpentan-1-one
CID 116608359
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methanone
CID 81273528
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one (CID 116611598) is 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one is Cc1cc(F)ccc1C(=O)C(N)C(C)(C)C.
What is the InChIKey of 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is MHJNBFFBTDPQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-8-7-9(14)5-6-10(8)11(16)12(15)13(2,3)4/h5-7,12H,15H2,1-4H3.
What are the key properties of 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one?
2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 223.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 116611598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).