3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid

C7H13F2NO2 — CID 155819878

IUPAC3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid
SMILESCN(C)CC(CC(=O)O)C(F)F
InChIInChI=1S/C7H13F2NO2/c1-10(2)4-5(7(8)9)3-6(11)12/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyQYFMOIKKGBNVHZ-UHFFFAOYSA-N
MW181.18 g/mol
LogP0.90
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid

3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid (PubChem CID 155819878) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid
PubChem CID155819878
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid
SMILESCN(C)CC(CC(=O)O)C(F)F
InChIInChI=1S/C7H13F2NO2/c1-10(2)4-5(7(8)9)3-6(11)12/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyQYFMOIKKGBNVHZ-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Dimethylamino)-2,2-difluorobutanoic acid;hydrochloride
CID 168160617
4-(Dimethylamino)-3-methylbutanoic acid hydrochloride
CID 137838643
4-(Dimethylamino)-3,3-difluorobutanoic acid;hydrochloride
CID 177800019
1-(2,2,2-Trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 21076134
4-[Bis(trifluoromethyl)amino]butanoic acid
CID 58019348
1-(2,2-Difluoroethyl)pyrrolidine-3-carboxylic acid
CID 63032421
1-Methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 82399166
4-(Dimethylamino)-2-fluorobutanoic acid
CID 84020804
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 87558206
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
CID 87559216
(3R)-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
CID 89261207
(3R)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 94918340

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid (CID 155819878) is 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid is CN(C)CC(CC(=O)O)C(F)F.
What is the InChIKey of 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid?
The InChIKey is QYFMOIKKGBNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-10(2)4-5(7(8)9)3-6(11)12/h5,7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid?
3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid has a molecular weight of 181.18 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4,4-difluorobutanoic acid is sourced from PubChem (CID 155819878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).