[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium

C6H12F3N2O+ — CID 140645041

IUPAC[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium
SMILESCC(C)([NH3+])C(=O)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2O/c1-5(2,10)4(12)11-3-6(7,8)9/h3,10H2,1-2H3,(H,11,12)/p+1
InChIKeyBGRGJBOGEGKINC-UHFFFAOYSA-O
MW185.17 g/mol
LogP-0.31
Rot. Bonds2

About [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium

[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium (PubChem CID 140645041) has the molecular formula C6H12F3N2O+ and a molecular weight of 185.17 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium
PubChem CID140645041
Molecular FormulaC6H12F3N2O+
Molecular Weight185.17 g/mol
Exact Mass185.09
IUPAC Name[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium
SMILESCC(C)([NH3+])C(=O)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2O/c1-5(2,10)4(12)11-3-6(7,8)9/h3,10H2,1-2H3,(H,11,12)/p+1
InChIKeyBGRGJBOGEGKINC-UHFFFAOYSA-O
XLogP-0.31
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium?
The IUPAC name of [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium (CID 140645041) is [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium.
What is the SMILES notation for [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium?
The canonical SMILES for [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium is CC(C)([NH3+])C(=O)NCC(F)(F)F.
What is the InChIKey of [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium?
The InChIKey is BGRGJBOGEGKINC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11F3N2O/c1-5(2,10)4(12)11-3-6(7,8)9/h3,10H2,1-2H3,(H,11,12)/p+1.
What are the key properties of [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium?
[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium has a molecular weight of 185.17 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]azanium is sourced from PubChem (CID 140645041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).