3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one

C8H14F3NO — CID 116588641

IUPAC3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one
SMILESCC(C)(C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-7(2,3)6(13)4-12-5-8(9,10)11/h12H,4-5H2,1-3H3
InChIKeyFDMCARYKSMKNOW-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.75
Rot. Bonds3

About 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one

3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one (PubChem CID 116588641) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one
PubChem CID116588641
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one
SMILESCC(C)(C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-7(2,3)6(13)4-12-5-8(9,10)11/h12H,4-5H2,1-3H3
InChIKeyFDMCARYKSMKNOW-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one (CID 116588641) is 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one is CC(C)(C)C(=O)CNCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
The InChIKey is FDMCARYKSMKNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-7(2,3)6(13)4-12-5-8(9,10)11/h12H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one?
3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one has a molecular weight of 197.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2,2,2-trifluoroethylamino)butan-2-one is sourced from PubChem (CID 116588641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).