1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one

C13H16F3NO2 — CID 116588701

IUPAC1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)CNCC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9-3-4-12(19-2)10(5-9)6-11(18)7-17-8-13(14,15)16/h3-5,17H,6-8H2,1-2H3
InChIKeyJIXIMWUBRZCCFD-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.27
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one

1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one (PubChem CID 116588701) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
PubChem CID116588701
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)CNCC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9-3-4-12(19-2)10(5-9)6-11(18)7-17-8-13(14,15)16/h3-5,17H,6-8H2,1-2H3
InChIKeyJIXIMWUBRZCCFD-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588481
N-(2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958038
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-anilino-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 116555445
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetic acid
CID 43241710

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one (CID 116588701) is 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one is COc1ccc(C)cc1CC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The InChIKey is JIXIMWUBRZCCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9-3-4-12(19-2)10(5-9)6-11(18)7-17-8-13(14,15)16/h3-5,17H,6-8H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one has a molecular weight of 275.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one is sourced from PubChem (CID 116588701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).