1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid

C9H12F2O2 — CID 126987637

IUPAC1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CC=CCC1
InChIInChI=1S/C9H12F2O2/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-2,7H,3-6H2,(H,12,13)
InChIKeyGTIHBPHZBDMXRC-UHFFFAOYSA-N
MW190.19 g/mol
LogP2.45
Rot. Bonds3

About 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid

1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 126987637) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID126987637
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CC=CCC1
InChIInChI=1S/C9H12F2O2/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-2,7H,3-6H2,(H,12,13)
InChIKeyGTIHBPHZBDMXRC-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid (CID 126987637) is 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1(CC(F)F)CC=CCC1.
What is the InChIKey of 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GTIHBPHZBDMXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-2,7H,3-6H2,(H,12,13).
What are the key properties of 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid?
1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 190.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 126987637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).