4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid

C9H14F3NO2 — CID 63073701

IUPAC4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid
SMILESCC1CCCN1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6-3-2-4-13(6)7(5-8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeySRXRIHJRXMZULZ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.88
Rot. Bonds3

About 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid

4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid (PubChem CID 63073701) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid
PubChem CID63073701
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid
SMILESCC1CCCN1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6-3-2-4-13(6)7(5-8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeySRXRIHJRXMZULZ-UHFFFAOYSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid (CID 63073701) is 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid is CC1CCCN1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid?
The InChIKey is SRXRIHJRXMZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6-3-2-4-13(6)7(5-8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(2-methylpyrrolidin-1-yl)butanoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.88, 3 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-(2-methylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 63073701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).