4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid

C19H25F3O3 — CID 123669891

IUPAC4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(C(F)(F)F)c1.CC(C)C1CCC(=O)CC1
InChIInChI=1S/C10H9F3O2.C9H16O/c1-6(9(14)15)7-3-2-4-8(5-7)10(11,12)13;1-7(2)8-3-5-9(10)6-4-8/h2-6H,1H3,(H,14,15);7-8H,3-6H2,1-2H3
InChIKeyTXTZOUZUNTZPEY-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.30
Rot. Bonds3

About 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid

4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 123669891) has the molecular formula C19H25F3O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID123669891
Molecular FormulaC19H25F3O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(C(F)(F)F)c1.CC(C)C1CCC(=O)CC1
InChIInChI=1S/C10H9F3O2.C9H16O/c1-6(9(14)15)7-3-2-4-8(5-7)10(11,12)13;1-7(2)8-3-5-9(10)6-4-8/h2-6H,1H3,(H,14,15);7-8H,3-6H2,1-2H3
InChIKeyTXTZOUZUNTZPEY-UHFFFAOYSA-N
XLogP5.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid (CID 123669891) is 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid is CC(C(=O)O)c1cccc(C(F)(F)F)c1.CC(C)C1CCC(=O)CC1.
What is the InChIKey of 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is TXTZOUZUNTZPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2.C9H16O/c1-6(9(14)15)7-3-2-4-8(5-7)10(11,12)13;1-7(2)8-3-5-9(10)6-4-8/h2-6H,1H3,(H,14,15);7-8H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid?
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 358.40 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 123669891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).