1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene

C21H30F6O — CID 121476223

IUPAC1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC(F)(F)CCC2CCC(CCC)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C21H30F6O/c1-3-5-15-7-9-16(10-8-15)13-14-19(22,23)28-18-12-11-17(6-4-2)20(24,25)21(18,26)27/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKeyRRSZKAATZLYEBA-UHFFFAOYSA-N
MW412.46 g/mol
LogP7.88
Rot. Bonds9

About 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene

1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (PubChem CID 121476223) has the molecular formula C21H30F6O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
PubChem CID121476223
Molecular FormulaC21H30F6O
Molecular Weight412.46 g/mol
Exact Mass412.22
IUPAC Name1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC(F)(F)CCC2CCC(CCC)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C21H30F6O/c1-3-5-15-7-9-16(10-8-15)13-14-19(22,23)28-18-12-11-17(6-4-2)20(24,25)21(18,26)27/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKeyRRSZKAATZLYEBA-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The IUPAC name of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (CID 121476223) is 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is CCCC1=CC=C(OC(F)(F)CCC2CCC(CCC)CC2)C(F)(F)C1(F)F.
What is the InChIKey of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The InChIKey is RRSZKAATZLYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O/c1-3-5-15-7-9-16(10-8-15)13-14-19(22,23)28-18-12-11-17(6-4-2)20(24,25)21(18,26)27/h11-12,15-16H,3-10,13-14H2,1-2H3.
What are the key properties of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene has a molecular weight of 412.46 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 121476223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).