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

C12H16FNO — CID 82040171

IUPAC2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)C(N)C(C)C)ccc1F
InChIInChI=1S/C12H16FNO/c1-7(2)11(14)12(15)9-4-5-10(13)8(3)6-9/h4-7,11H,14H2,1-3H3
InChIKeyNUVPXXRSVYNMIT-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.30
Rot. Bonds3

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

2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one (PubChem CID 82040171) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
PubChem CID82040171
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)C(N)C(C)C)ccc1F
InChIInChI=1S/C12H16FNO/c1-7(2)11(14)12(15)9-4-5-10(13)8(3)6-9/h4-7,11H,14H2,1-3H3
InChIKeyNUVPXXRSVYNMIT-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

1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
2-amino-1-(4-fluorophenyl)-3-methylbutan-1-one;hydrochloride
CID 174290426
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414571
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
N-(1-amino-4-methylpentan-3-yl)-4-fluoro-3-methylbenzamide
CID 106356719
2-(azetidin-3-yl)-1-(4-fluoro-3-methylphenyl)propan-1-one
CID 116680644
ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
CID 83049789
(2S)-2-amino-1-(4-hydroxyphenyl)-3-methylbutan-1-one
CID 67900502
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one (CID 82040171) is 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one is Cc1cc(C(=O)C(N)C(C)C)ccc1F.
What is the InChIKey of 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one?
The InChIKey is NUVPXXRSVYNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-7(2)11(14)12(15)9-4-5-10(13)8(3)6-9/h4-7,11H,14H2,1-3H3.
What are the key properties of 2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one?
2-amino-1-(4-fluoro-3-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-3-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 82040171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).