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

C27H40F6O — CID 121476330

IUPAC1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC(F)(F)CCC2CCC(C3CCC(CCC)CC3)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C27H40F6O/c1-3-5-19-7-11-21(12-8-19)22-13-9-20(10-14-22)17-18-25(28,29)34-24-16-15-23(6-4-2)26(30,31)27(24,32)33/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeySHFAMPXRFYNRGO-UHFFFAOYSA-N
MW494.60 g/mol
LogP9.68
Rot. Bonds10

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

1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (PubChem CID 121476330) has the molecular formula C27H40F6O and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
PubChem CID121476330
Molecular FormulaC27H40F6O
Molecular Weight494.60 g/mol
Exact Mass494.30
IUPAC Name1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC(F)(F)CCC2CCC(C3CCC(CCC)CC3)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C27H40F6O/c1-3-5-19-7-11-21(12-8-19)22-13-9-20(10-14-22)17-18-25(28,29)34-24-16-15-23(6-4-2)26(30,31)27(24,32)33/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeySHFAMPXRFYNRGO-UHFFFAOYSA-N
XLogP9.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 59.68
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-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The IUPAC name of 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene (CID 121476330) is 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is CCCC1=CC=C(OC(F)(F)CCC2CCC(C3CCC(CCC)CC3)CC2)C(F)(F)C1(F)F.
What is the InChIKey of 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
The InChIKey is SHFAMPXRFYNRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F6O/c1-3-5-19-7-11-21(12-8-19)22-13-9-20(10-14-22)17-18-25(28,29)34-24-16-15-23(6-4-2)26(30,31)27(24,32)33/h15-16,19-22H,3-14,17-18H2,1-2H3.
What are the key properties of 1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene?
1-[1,1-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene has a molecular weight of 494.60 g/mol, XLogP of 9.68, 10 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-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 121476330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).