1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone

C13H16F3NO — CID 71632849

IUPAC1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN(C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-9(2)17(13(14,15)16)8-11-4-6-12(7-5-11)10(3)18/h4-7,9H,8H2,1-3H3
InChIKeyGMXXIZVTLWWFGB-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone

1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone (PubChem CID 71632849) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone
PubChem CID71632849
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN(C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-9(2)17(13(14,15)16)8-11-4-6-12(7-5-11)10(3)18/h4-7,9H,8H2,1-3H3
InChIKeyGMXXIZVTLWWFGB-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine
CID 71648546
1-[4-(diethylaminomethyl)phenyl]ethanone
CID 11571995
(2S)-2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 95125483
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177
4-acetyl-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26034569
1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
N-[(4-acetylphenyl)methyl]-N-(benzenesulfonyl)benzenesulfonamide
CID 135065997
(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate
CID 87296912
(2R)-N-(4-acetylphenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517311
2-[[2-(4-acetylphenyl)acetyl]-propan-2-ylamino]acetic acid
CID 120580930
N-(4-acetylphenyl)-2-[(4-chlorophenyl)methyl-methylamino]propanamide
CID 42911459
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone (CID 71632849) is 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone is CC(=O)c1ccc(CN(C(C)C)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone?
The InChIKey is GMXXIZVTLWWFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9(2)17(13(14,15)16)8-11-4-6-12(7-5-11)10(3)18/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone?
1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone has a molecular weight of 259.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 71632849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).