3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one

C12H14F3NO — CID 102756704

IUPAC3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCNCCC(=O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C12H14F3NO/c1-8-7-9(12(13,14)15)3-4-10(8)11(17)5-6-16-2/h3-4,7,16H,5-6H2,1-2H3
InChIKeyRKBBNQDWMZLMHD-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.81
Rot. Bonds4

About 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one

3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 102756704) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID102756704
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCNCCC(=O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C12H14F3NO/c1-8-7-9(12(13,14)15)3-4-10(8)11(17)5-6-16-2/h3-4,7,16H,5-6H2,1-2H3
InChIKeyRKBBNQDWMZLMHD-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one
CID 116555760
1-(4-tert-butyl-2-methylphenyl)-2-(methylamino)ethanone
CID 82493915
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84696388
3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 102756961
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one (CID 102756704) is 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one is CNCCC(=O)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is RKBBNQDWMZLMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8-7-9(12(13,14)15)3-4-10(8)11(17)5-6-16-2/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 245.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 102756704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).