4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid

C11H18F3NO3 — CID 63707539

IUPAC4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
SMILESCN(CC1CCOCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-15(7-8-2-4-18-5-3-8)9(6-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyJUZQRGRRLXQZLW-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds5

About 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid (PubChem CID 63707539) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
PubChem CID63707539
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
SMILESCN(CC1CCOCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-15(7-8-2-4-18-5-3-8)9(6-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyJUZQRGRRLXQZLW-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[methyl(oxan-4-ylmethyl)amino]butanoate
CID 63711538
3-methyl-5-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 63707561
3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069162
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
CID 115241885
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181361
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]butanehydrazide
CID 63705691
3-[cyclopropylmethyl(methyl)amino]pentanoic acid
CID 63067785
3-(dimethylamino)-3-(oxan-4-yl)propanoic acid
CID 64528543
3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
CID 63711154
2-(cyclopropylamino)-2-methyl-4-[methyl(oxan-4-ylmethyl)amino]pentanoic acid
CID 64705280
3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79789115
4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid (CID 63707539) is 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid is CN(CC1CCOCC1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid?
The InChIKey is JUZQRGRRLXQZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-15(7-8-2-4-18-5-3-8)9(6-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 63707539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).