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

C12H16FNO — CID 116549116

IUPAC2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
SMILESCc1cc(F)ccc1C(=O)C(N)C(C)C
InChIInChI=1S/C12H16FNO/c1-7(2)11(14)12(15)10-5-4-9(13)6-8(10)3/h4-7,11H,14H2,1-3H3
InChIKeyXNXFMKKWABGHOE-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.30
Rot. Bonds3

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

2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one (PubChem CID 116549116) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
PubChem CID116549116
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
SMILESCc1cc(F)ccc1C(=O)C(N)C(C)C
InChIInChI=1S/C12H16FNO/c1-7(2)11(14)12(15)10-5-4-9(13)6-8(10)3/h4-7,11H,14H2,1-3H3
InChIKeyXNXFMKKWABGHOE-UHFFFAOYSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116612404
2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 116611598
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514823
2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171
2-amino-1-(4-fluorophenyl)-3-methylbutan-1-one;hydrochloride
CID 174290426
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methanone
CID 81273528
4-fluoro-2-methyl-N-(2-methylpropoxy)benzamide
CID 112703509
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one (CID 116549116) is 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one is Cc1cc(F)ccc1C(=O)C(N)C(C)C.
What is the InChIKey of 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one?
The InChIKey is XNXFMKKWABGHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-7(2)11(14)12(15)10-5-4-9(13)6-8(10)3/h4-7,11H,14H2,1-3H3.
What are the key properties of 2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one?
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one has a molecular weight of 209.26 g/mol, XLogP of 2.30, 3 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-methylbutan-1-one is sourced from PubChem (CID 116549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).