3-(dimethylamino)-4,4,4-trifluorobutanoic acid

C6H10F3NO2 — CID 46864100

IUPAC3-(dimethylamino)-4,4,4-trifluorobutanoic acid
SMILESCN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10(2)4(3-5(11)12)6(7,8)9/h4H,3H2,1-2H3,(H,11,12)
InChIKeyOCTMXNNJHXFGMG-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.95
Rot. Bonds3

About 3-(dimethylamino)-4,4,4-trifluorobutanoic acid

3-(dimethylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 46864100) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 3-(dimethylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-4,4,4-trifluorobutanoic acid
PubChem CID46864100
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name3-(dimethylamino)-4,4,4-trifluorobutanoic acid
SMILESCN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10(2)4(3-5(11)12)6(7,8)9/h4H,3H2,1-2H3,(H,11,12)
InChIKeyOCTMXNNJHXFGMG-UHFFFAOYSA-N
XLogP0.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(dimethylamino)-4,4,4-trifluorobutanoic acid (CID 46864100) is 3-(dimethylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(dimethylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(dimethylamino)-4,4,4-trifluorobutanoic acid is CN(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(dimethylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is OCTMXNNJHXFGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-10(2)4(3-5(11)12)6(7,8)9/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-(dimethylamino)-4,4,4-trifluorobutanoic acid?
3-(dimethylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 185.14 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 46864100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).