3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride

C7H13ClF3NO2 — CID 138109921

IUPAC3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
SMILESCC(C)C(NCC(F)(F)F)C(=O)O.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-4(2)5(6(12)13)11-3-7(8,9)10;/h4-5,11H,3H2,1-2H3,(H,12,13);1H
InChIKeyJTKJLQBCWRHTCM-UHFFFAOYSA-N
MW235.63 g/mol
LogP1.67
Rot. Bonds4

About 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride

3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride (PubChem CID 138109921) has the molecular formula C7H13ClF3NO2 and a molecular weight of 235.63 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
PubChem CID138109921
Molecular FormulaC7H13ClF3NO2
Molecular Weight235.63 g/mol
Exact Mass235.06
IUPAC Name3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
SMILESCC(C)C(NCC(F)(F)F)C(=O)O.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-4(2)5(6(12)13)11-3-7(8,9)10;/h4-5,11H,3H2,1-2H3,(H,12,13);1H
InChIKeyJTKJLQBCWRHTCM-UHFFFAOYSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977827
(2S)-N-(4-hydroxybutyl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
CID 126822721
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbutanoic acid
CID 106149098
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 174624224
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride (CID 138109921) is 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride is CC(C)C(NCC(F)(F)F)C(=O)O.Cl.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride?
The InChIKey is JTKJLQBCWRHTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2.ClH/c1-4(2)5(6(12)13)11-3-7(8,9)10;/h4-5,11H,3H2,1-2H3,(H,12,13);1H.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride?
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride has a molecular weight of 235.63 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 138109921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).