3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one

C12H13F4NO2 — CID 116593098

IUPAC3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1cccc(CC(=O)C(C)(N)C(F)(F)F)c1F
InChIInChI=1S/C12H13F4NO2/c1-11(17,12(14,15)16)9(18)6-7-4-3-5-8(19-2)10(7)13/h3-5H,6,17H2,1-2H3
InChIKeyMWYZHZFOAYWZKF-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.23
Rot. Bonds4

About 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one

3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one (PubChem CID 116593098) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
PubChem CID116593098
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1cccc(CC(=O)C(C)(N)C(F)(F)F)c1F
InChIInChI=1S/C12H13F4NO2/c1-11(17,12(14,15)16)9(18)6-7-4-3-5-8(19-2)10(7)13/h3-5H,6,17H2,1-2H3
InChIKeyMWYZHZFOAYWZKF-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
CID 103446967
5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one
CID 116571457
2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 116811573
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
1-(2-aminophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 113453735
4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
CID 116612356
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one
CID 116573767
3-amino-1-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592914
2-(2-fluoro-3-methoxyphenyl)-1-(2-methylphenyl)ethanone
CID 113453726
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one (CID 116593098) is 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one is COc1cccc(CC(=O)C(C)(N)C(F)(F)F)c1F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
The InChIKey is MWYZHZFOAYWZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-11(17,12(14,15)16)9(18)6-7-4-3-5-8(19-2)10(7)13/h3-5H,6,17H2,1-2H3.
What are the key properties of 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one has a molecular weight of 279.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 116593098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).