4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid

C9H13F3O3 — CID 82534870

IUPAC4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid
SMILESO=C(O)CC(CC1CCCO1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c10-9(11,12)6(5-8(13)14)4-7-2-1-3-15-7/h6-7H,1-5H2,(H,13,14)
InChIKeyZKLWUXOJQPZQNE-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.21
Rot. Bonds4

About 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid

4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid (PubChem CID 82534870) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid
PubChem CID82534870
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid
SMILESO=C(O)CC(CC1CCCO1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c10-9(11,12)6(5-8(13)14)4-7-2-1-3-15-7/h6-7H,1-5H2,(H,13,14)
InChIKeyZKLWUXOJQPZQNE-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.21
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-(oxolan-2-ylmethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid (CID 82534870) is 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid is O=C(O)CC(CC1CCCO1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid?
The InChIKey is ZKLWUXOJQPZQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c10-9(11,12)6(5-8(13)14)4-7-2-1-3-15-7/h6-7H,1-5H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid?
4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butanoic acid has a molecular weight of 226.19 g/mol, XLogP of 2.21, 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-(oxolan-2-ylmethyl)butanoic acid is sourced from PubChem (CID 82534870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).