3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride

C7H13ClF3NO2 — CID 154577305

IUPAC3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
SMILESCN(C)CC(CC(=O)O)C(F)(F)F.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-11(2)4-5(3-6(12)13)7(8,9)10;/h5H,3-4H2,1-2H3,(H,12,13);1H
InChIKeyCQOMHIJQXAYMFY-UHFFFAOYSA-N
MW235.63 g/mol
LogP1.62
Rot. Bonds4

About 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride

3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride (PubChem CID 154577305) has the molecular formula C7H13ClF3NO2 and a molecular weight of 235.63 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
PubChem CID154577305
Molecular FormulaC7H13ClF3NO2
Molecular Weight235.63 g/mol
Exact Mass235.06
IUPAC Name3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
SMILESCN(C)CC(CC(=O)O)C(F)(F)F.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-11(2)4-5(3-6(12)13)7(8,9)10;/h5H,3-4H2,1-2H3,(H,12,13);1H
InChIKeyCQOMHIJQXAYMFY-UHFFFAOYSA-N
XLogP1.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride 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

4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
(3R)-4-methyl-3-(trifluoromethyl)pentanoic acid
CID 95022408
3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 167791495
4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
(3R,5R)-5-amino-6-(methylamino)-3-(trifluoromethyl)hexanoic acid
CID 125425862
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63900475
3-[cyclopropyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067633
(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid
CID 125426659

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride (CID 154577305) is 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride is CN(C)CC(CC(=O)O)C(F)(F)F.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride?
The InChIKey is CQOMHIJQXAYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2.ClH/c1-11(2)4-5(3-6(12)13)7(8,9)10;/h5H,3-4H2,1-2H3,(H,12,13);1H.
What are the key properties of 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride?
3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride has a molecular weight of 235.63 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride is sourced from PubChem (CID 154577305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).