3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid

C16H18ClF3O3 — CID 123821900

IUPAC3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C16H18ClF3O3/c17-12-3-1-10(2-4-12)14(8-15(21)22)11-5-6-23-13(7-11)9-16(18,19)20/h1-4,11,13-14H,5-9H2,(H,21,22)
InChIKeyKJDYUTFIDJXJBU-UHFFFAOYSA-N
MW350.76 g/mol
LogP4.65
Rot. Bonds5

About 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid

3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid (PubChem CID 123821900) has the molecular formula C16H18ClF3O3 and a molecular weight of 350.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid
PubChem CID123821900
Molecular FormulaC16H18ClF3O3
Molecular Weight350.76 g/mol
Exact Mass350.09
IUPAC Name3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C16H18ClF3O3/c17-12-3-1-10(2-4-12)14(8-15(21)22)11-5-6-23-13(7-11)9-16(18,19)20/h1-4,11,13-14H,5-9H2,(H,21,22)
InChIKeyKJDYUTFIDJXJBU-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid (CID 123821900) is 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid?
The InChIKey is KJDYUTFIDJXJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3O3/c17-12-3-1-10(2-4-12)14(8-15(21)22)11-5-6-23-13(7-11)9-16(18,19)20/h1-4,11,13-14H,5-9H2,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid?
3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid has a molecular weight of 350.76 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid is sourced from PubChem (CID 123821900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).