1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene

C21H22F8O — CID 121476229

IUPAC1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(CCC(F)(F)Oc2ccc(CCC)c(F)c2F)C(F)(F)C1(F)F
InChIInChI=1S/C21H22F8O/c1-3-5-13-7-10-16(18(23)17(13)22)30-19(24,25)12-11-15-9-8-14(6-4-2)20(26,27)21(15,28)29/h7-10H,3-6,11-12H2,1-2H3
InChIKeyJKROVCMBOZSJDF-UHFFFAOYSA-N
MW442.39 g/mol
LogP7.61
Rot. Bonds9

About 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene

1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (PubChem CID 121476229) has the molecular formula C21H22F8O and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
PubChem CID121476229
Molecular FormulaC21H22F8O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(CCC(F)(F)Oc2ccc(CCC)c(F)c2F)C(F)(F)C1(F)F
InChIInChI=1S/C21H22F8O/c1-3-5-13-7-10-16(18(23)17(13)22)30-19(24,25)12-11-15-9-8-14(6-4-2)20(26,27)21(15,28)29/h7-10H,3-6,11-12H2,1-2H3
InChIKeyJKROVCMBOZSJDF-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-difluoro-4-propylphenyl)-5,5,6,6-tetrafluoro-4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
CID 121476293
1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
CID 58995783
1-[2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]ethyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476301
1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene
CID 58995758
2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593931
1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
CID 118858718
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552789
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
2,3-difluoro-4-propylphenol
CID 14495704
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476314
3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
CID 58953424

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The IUPAC name of 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (CID 121476229) is 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is CCCC1=CC=C(CCC(F)(F)Oc2ccc(CCC)c(F)c2F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The InChIKey is JKROVCMBOZSJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F8O/c1-3-5-13-7-10-16(18(23)17(13)22)30-19(24,25)12-11-15-9-8-14(6-4-2)20(26,27)21(15,28)29/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene has a molecular weight of 442.39 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 121476229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).