[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium

C12H16F3N2O2+ — CID 2098849

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c1-8(2)16-7-11(18)17-9-3-5-10(6-4-9)19-12(13,14)15/h3-6,8,16H,7H2,1-2H3,(H,17,18)/p+1
InChIKeySYAUBRLWEYNAPJ-UHFFFAOYSA-O
MW277.27 g/mol
LogP1.50
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium (PubChem CID 2098849) has the molecular formula C12H16F3N2O2+ and a molecular weight of 277.27 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium
PubChem CID2098849
Molecular FormulaC12H16F3N2O2+
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2/c1-8(2)16-7-11(18)17-9-3-5-10(6-4-9)19-12(13,14)15/h3-6,8,16H,7H2,1-2H3,(H,17,18)/p+1
InChIKeySYAUBRLWEYNAPJ-UHFFFAOYSA-O
XLogP1.50
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium
CID 8772127
2-methoxyethyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 7450764
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
5-amino-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 82848288
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium (CID 2098849) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium is CC(C)[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium?
The InChIKey is SYAUBRLWEYNAPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15F3N2O2/c1-8(2)16-7-11(18)17-9-3-5-10(6-4-9)19-12(13,14)15/h3-6,8,16H,7H2,1-2H3,(H,17,18)/p+1.
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium has a molecular weight of 277.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium is sourced from PubChem (CID 2098849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).