4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

C7H9F6NO2 — CID 63067096

IUPAC4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCN(CC(F)(F)F)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F6NO2/c1-14(3-6(8,9)10)4(2-5(15)16)7(11,12)13/h4H,2-3H2,1H3,(H,15,16)
InChIKeyDLSFQLDPSFXWRJ-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.89
Rot. Bonds4

About 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 63067096) has the molecular formula C7H9F6NO2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID63067096
Molecular FormulaC7H9F6NO2
Molecular Weight253.14 g/mol
Exact Mass253.05
IUPAC Name4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCN(CC(F)(F)F)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F6NO2/c1-14(3-6(8,9)10)4(2-5(15)16)7(11,12)13/h4H,2-3H2,1H3,(H,15,16)
InChIKeyDLSFQLDPSFXWRJ-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747
4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
CID 81067677
3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 167791495
4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
CID 63707539
3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63074913
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
CID 63067094
3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid
CID 167799559
3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 55148248
3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069162
3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
CID 154577305
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 63067096) is 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is CN(CC(F)(F)F)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is DLSFQLDPSFXWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6NO2/c1-14(3-6(8,9)10)4(2-5(15)16)7(11,12)13/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 253.14 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 63067096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).