3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid

C11H18F3NO2 — CID 107414113

IUPAC3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid
SMILESCC1CCC(CNCC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-7-2-3-8(4-7)5-15-6-9(10(16)17)11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17)
InChIKeyOCWQUFQWGUKLBC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.28
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid (PubChem CID 107414113) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid
PubChem CID107414113
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid
SMILESCC1CCC(CNCC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-7-2-3-8(4-7)5-15-6-9(10(16)17)11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17)
InChIKeyOCWQUFQWGUKLBC-UHFFFAOYSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid (CID 107414113) is 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid is CC1CCC(CNCC(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid?
The InChIKey is OCWQUFQWGUKLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7-2-3-8(4-7)5-15-6-9(10(16)17)11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 107414113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).