1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one

C12H13ClF3NO2 — CID 116588481

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CNCC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-19-11-3-2-9(13)4-8(11)5-10(18)6-17-7-12(14,15)16/h2-4,17H,5-7H2,1H3
InChIKeyHSSFOQFXJCHMSL-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.61
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one

1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one (PubChem CID 116588481) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
PubChem CID116588481
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CNCC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-19-11-3-2-9(13)4-8(11)5-10(18)6-17-7-12(14,15)16/h2-4,17H,5-7H2,1H3
InChIKeyHSSFOQFXJCHMSL-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588701
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1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
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1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
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4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
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3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041
N-(2-amino-2-ethylbutyl)-2-(5-chloro-2-methoxyphenyl)acetamide
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2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one (CID 116588481) is 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one is COc1ccc(Cl)cc1CC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The InChIKey is HSSFOQFXJCHMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-19-11-3-2-9(13)4-8(11)5-10(18)6-17-7-12(14,15)16/h2-4,17H,5-7H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one has a molecular weight of 295.69 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one is sourced from PubChem (CID 116588481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).