4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid

C15H25F3O3 — CID 81013437

IUPAC4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C15H25F3O3/c1-10(2)11-5-6-13(14(19)20)12(8-11)4-3-7-21-9-15(16,17)18/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyFGANDFVGGFUDBL-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.12
Rot. Bonds7

About 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid

4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid (PubChem CID 81013437) has the molecular formula C15H25F3O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
PubChem CID81013437
Molecular FormulaC15H25F3O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C15H25F3O3/c1-10(2)11-5-6-13(14(19)20)12(8-11)4-3-7-21-9-15(16,17)18/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyFGANDFVGGFUDBL-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid (CID 81013437) is 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)C(CCCOCC(F)(F)F)C1.
What is the InChIKey of 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
The InChIKey is FGANDFVGGFUDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O3/c1-10(2)11-5-6-13(14(19)20)12(8-11)4-3-7-21-9-15(16,17)18/h10-13H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).