2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid

C6H10F3NO2 — CID 80996003

IUPAC2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10(2)3-4(5(11)12)6(7,8)9/h4H,3H2,1-2H3,(H,11,12)
InChIKeyYRJCJIIEMYERNG-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.81
Rot. Bonds3

About 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996003) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996003
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10(2)3-4(5(11)12)6(7,8)9/h4H,3H2,1-2H3,(H,11,12)
InChIKeyYRJCJIIEMYERNG-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dimethylamino)-2-methylpropanoic acid hydrochloride
CID 44118489
1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
3-(Diethylamino)-2-fluoropropanoic acid hydrochloride
CID 71755875
3-[Bis(trifluoromethyl)amino] propionic acid
CID 57920862
3-(Dimethylamino)-2,2-dimethylpropanoic acid
CID 285609
3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propanoic acid
CID 16217701
3-(Dimethylamino)-2,2-difluoropropanoic acid hydrochloride
CID 155821089
2-[(Diethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 13637580
3-(Dimethylamino)-2-methylpropanoic acid
CID 14073324
3-[Methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60892343
1-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 64258950
1-(3,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 64566941

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 80996003) is 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid is CN(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is YRJCJIIEMYERNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-10(2)3-4(5(11)12)6(7,8)9/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 185.14 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).