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

C12H16FNO — CID 116612404

IUPAC3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
SMILESCc1cc(F)ccc1C(=O)C(C)C(C)N
InChIInChI=1S/C12H16FNO/c1-7-6-10(13)4-5-11(7)12(15)8(2)9(3)14/h4-6,8-9H,14H2,1-3H3
InChIKeyNWZHOGQMSRMZJK-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.30
Rot. Bonds3

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

3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one (PubChem CID 116612404) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
PubChem CID116612404
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
SMILESCc1cc(F)ccc1C(=O)C(C)C(C)N
InChIInChI=1S/C12H16FNO/c1-7-6-10(13)4-5-11(7)12(15)8(2)9(3)14/h4-6,8-9H,14H2,1-3H3
InChIKeyNWZHOGQMSRMZJK-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

2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 116611598
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methanone
CID 81273528
4-fluoro-2-methyl-N-(2-methylpropoxy)benzamide
CID 112703509
4-fluoro-N,2-dimethyl-N-(3-methylbutyl)benzamide
CID 112702416
4-fluoro-2-methylbenzoyl isocyanate
CID 103512922
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273
4-fluoro-2-methyl-N,N-bis(2-methylpropyl)benzamide
CID 112702512
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one (CID 116612404) is 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one is Cc1cc(F)ccc1C(=O)C(C)C(C)N.
What is the InChIKey of 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one?
The InChIKey is NWZHOGQMSRMZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-7-6-10(13)4-5-11(7)12(15)8(2)9(3)14/h4-6,8-9H,14H2,1-3H3.
What are the key properties of 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one?
3-amino-1-(4-fluoro-2-methylphenyl)-2-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 3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 116612404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).