1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid

C10H15F3O3 — CID 114994755

IUPAC1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(OCC(F)(F)F)CCCCCC1
InChIInChI=1S/C10H15F3O3/c11-10(12,13)7-16-9(8(14)15)5-3-1-2-4-6-9/h1-7H2,(H,14,15)
InChIKeyZBWRPEHKALNQEM-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.74
Rot. Bonds3

About 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid

1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid (PubChem CID 114994755) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid
PubChem CID114994755
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(OCC(F)(F)F)CCCCCC1
InChIInChI=1S/C10H15F3O3/c11-10(12,13)7-16-9(8(14)15)5-3-1-2-4-6-9/h1-7H2,(H,14,15)
InChIKeyZBWRPEHKALNQEM-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid (CID 114994755) is 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid is O=C(O)C1(OCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid?
The InChIKey is ZBWRPEHKALNQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c11-10(12,13)7-16-9(8(14)15)5-3-1-2-4-6-9/h1-7H2,(H,14,15).
What are the key properties of 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid?
1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114994755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).