2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide

C7H12F3NO2 — CID 10512190

IUPAC2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide
SMILESCN(CCCCO)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(4-2-3-5-12)6(13)7(8,9)10/h12H,2-5H2,1H3
InChIKeyCPLCDLBGCIEJLU-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.78
Rot. Bonds4

About 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide

2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide (PubChem CID 10512190) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide
PubChem CID10512190
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide
SMILESCN(CCCCO)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(4-2-3-5-12)6(13)7(8,9)10/h12H,2-5H2,1H3
InChIKeyCPLCDLBGCIEJLU-UHFFFAOYSA-N
XLogP0.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide (CID 10512190) is 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide is CN(CCCCO)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide?
The InChIKey is CPLCDLBGCIEJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-11(4-2-3-5-12)6(13)7(8,9)10/h12H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide?
2,2,2-trifluoro-N-(4-hydroxybutyl)-N-methylacetamide has a molecular weight of 199.17 g/mol, XLogP of 0.78, 4 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-(4-hydroxybutyl)-N-methylacetamide is sourced from PubChem (CID 10512190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).