2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide

C7H12F3NO2 — CID 90093955

IUPAC2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide
SMILESCC(O)CCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(12)3-4-11(2)6(13)7(8,9)10/h5,12H,3-4H2,1-2H3
InChIKeyVKRACUCRYQSHMP-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.78
Rot. Bonds3

About 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide

2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide (PubChem CID 90093955) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide
PubChem CID90093955
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide
SMILESCC(O)CCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(12)3-4-11(2)6(13)7(8,9)10/h5,12H,3-4H2,1-2H3
InChIKeyVKRACUCRYQSHMP-UHFFFAOYSA-N
XLogP0.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(N-Methyl-trifluoroacetamido)-1-butanol
CID 10512190
2,2,2-Trifluoro-1-(4-hydroxypiperidin-1-yl)ethanone
CID 15895240
methyl-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]carbamic acid
CID 21064886
Methyl-(4,4,4-trifluoro-3-hydroxybutyl)carbamic acid
CID 21928344
N-methyl-N-(3,3,3-trifluoro-1-hydroxypropyl)acetamide
CID 25029674
1-(3,3-Difluoro-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethan-1-one
CID 46177344
2,2-Difluoro-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 58122754
2,2,2-trifluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 59800205
2,2,2-trifluoro-N-(2-hydroxypropyl)-N-methylacetamide
CID 62334443
2,2,2-Trifluoro-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62916597
2,2,2-trifluoro-N-(3-hydroxybutyl)acetamide
CID 64459133
2,2,2-trifluoro-N-(1-hydroxybutyl)-N-methylacetamide
CID 88174553

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide (CID 90093955) is 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide is CC(O)CCN(C)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide?
The InChIKey is VKRACUCRYQSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-5(12)3-4-11(2)6(13)7(8,9)10/h5,12H,3-4H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide?
2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide has a molecular weight of 199.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-hydroxybutyl)-N-methylacetamide is sourced from PubChem (CID 90093955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).