2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane

C31H42F6O — CID 123726896

IUPAC2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(C(F)=CC(F)(F)F)c(F)c4)OC3)CC2)CC1
InChIInChI=1S/C31H42F6O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-29(38-19-24)25-16-26(32)30(27(33)17-25)28(34)18-31(35,36)37/h16-18,20-24,29H,2-15,19H2,1H3
InChIKeyLZKBLEVVOGOGIF-UHFFFAOYSA-N
MW544.66 g/mol
LogP10.50
Rot. Bonds8

About 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane

2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane (PubChem CID 123726896) has the molecular formula C31H42F6O and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
PubChem CID123726896
Molecular FormulaC31H42F6O
Molecular Weight544.66 g/mol
Exact Mass544.31
IUPAC Name2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(C(F)=CC(F)(F)F)c(F)c4)OC3)CC2)CC1
InChIInChI=1S/C31H42F6O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-29(38-19-24)25-16-26(32)30(27(33)17-25)28(34)18-31(35,36)37/h16-18,20-24,29H,2-15,19H2,1H3
InChIKeyLZKBLEVVOGOGIF-UHFFFAOYSA-N
XLogP10.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 123153909
2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 123239104
5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane
CID 123862596
5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
CID 25031641
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
1-(4-pentylcyclohexyl)-4-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 123873096
2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123698189
5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane
CID 123480399
2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane
CID 140842991
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane (CID 123726896) is 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane is CCCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(C(F)=CC(F)(F)F)c(F)c4)OC3)CC2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The InChIKey is LZKBLEVVOGOGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F6O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-29(38-19-24)25-16-26(32)30(27(33)17-25)28(34)18-31(35,36)37/h16-18,20-24,29H,2-15,19H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane has a molecular weight of 544.66 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 123726896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).