[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

C25H29F7O4 — CID 20615039

IUPAC[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)OC3CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)c(F)c2)CC1
InChIInChI=1S/C25H29F7O4/c1-2-3-14-4-6-15(7-5-14)16-12-19(26)21(20(27)13-16)22(33)35-17-8-10-18(11-9-17)36-23(34)24(28,29)25(30,31)32/h12-15,17-18H,2-11H2,1H3
InChIKeyDWMTYIXSIIUPIN-UHFFFAOYSA-N
MW526.49 g/mol
LogP7.25
Rot. Bonds7

About [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 20615039) has the molecular formula C25H29F7O4 and a molecular weight of 526.49 g/mol. Its IUPAC name is [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID20615039
Molecular FormulaC25H29F7O4
Molecular Weight526.49 g/mol
Exact Mass526.20
IUPAC Name[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)OC3CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)c(F)c2)CC1
InChIInChI=1S/C25H29F7O4/c1-2-3-14-4-6-15(7-5-14)16-12-19(26)21(20(27)13-16)22(33)35-17-8-10-18(11-9-17)36-23(34)24(28,29)25(30,31)32/h12-15,17-18H,2-11H2,1H3
InChIKeyDWMTYIXSIIUPIN-UHFFFAOYSA-N
XLogP7.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate
CID 20615024
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2-difluoroethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 123945643
[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate
CID 20615145
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
CID 70520736

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (CID 20615039) is [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2cc(F)c(C(=O)OC3CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)c(F)c2)CC1.
What is the InChIKey of [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is DWMTYIXSIIUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F7O4/c1-2-3-14-4-6-15(7-5-14)16-12-19(26)21(20(27)13-16)22(33)35-17-8-10-18(11-9-17)36-23(34)24(28,29)25(30,31)32/h12-15,17-18H,2-11H2,1H3.
What are the key properties of [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 526.49 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 20615039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).