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

C10H18F3NO2 — CID 63067747

IUPAC4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
SMILESCCC(C)CN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-7(2)6-14(3)8(5-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyBHUMSNLGPIJUEK-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.37
Rot. Bonds6

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

4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid (PubChem CID 63067747) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
PubChem CID63067747
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
SMILESCCC(C)CN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-7(2)6-14(3)8(5-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyBHUMSNLGPIJUEK-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 167791495
4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
CID 81067677
3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 55148248
3,4-difluorohexanoic acid
CID 87326869
4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
CID 63707539
3-[cyclopropyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067633
2-methyl-2-(methylamino)-4-[methyl(2-methylbutyl)amino]pentanoic acid
CID 64711907
3-[methyl(2-methylpropyl)amino]butanoic acid
CID 43537457
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
CID 154577305

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid (CID 63067747) is 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid is CCC(C)CN(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid?
The InChIKey is BHUMSNLGPIJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-7(2)6-14(3)8(5-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of 2.37, 6 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-methylbutyl)amino]butanoic acid is sourced from PubChem (CID 63067747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).