1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid

C21H32F2O2 — CID 56628309

IUPAC1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1=CCC(C2CCC(CC(F)F)(C(=O)O)CC2)C=C1
InChIInChI=1S/C21H32F2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-21(14-12-18,20(24)25)15-19(22)23/h7-9,17-19H,2-6,10-15H2,1H3,(H,24,25)
InChIKeyXNBZGAXUFIUOEJ-UHFFFAOYSA-N
MW354.48 g/mol
LogP6.38
Rot. Bonds9

About 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid

1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 56628309) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid
PubChem CID56628309
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Name1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1=CCC(C2CCC(CC(F)F)(C(=O)O)CC2)C=C1
InChIInChI=1S/C21H32F2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-21(14-12-18,20(24)25)15-19(22)23/h7-9,17-19H,2-6,10-15H2,1H3,(H,24,25)
InChIKeyXNBZGAXUFIUOEJ-UHFFFAOYSA-N
XLogP6.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid (CID 56628309) is 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid is CCCCCCC1=CCC(C2CCC(CC(F)F)(C(=O)O)CC2)C=C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XNBZGAXUFIUOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-21(14-12-18,20(24)25)15-19(22)23/h7-9,17-19H,2-6,10-15H2,1H3,(H,24,25).
What are the key properties of 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid?
1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 354.48 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56628309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).