[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate

C25H22F8O4 — CID 20615024

IUPAC[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate
SMILESCCCc1cc(F)c(C(=O)Oc2ccc(C3CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C25H22F8O4/c1-2-3-13-10-19(27)21(20(28)11-13)22(34)36-16-8-9-17(18(26)12-16)14-4-6-15(7-5-14)37-23(35)24(29,30)25(31,32)33/h8-12,14-15H,2-7H2,1H3
InChIKeyWLTKDVFNHSZXGY-UHFFFAOYSA-N
MW538.43 g/mol
LogP7.04
Rot. Bonds7

About [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate

[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate (PubChem CID 20615024) has the molecular formula C25H22F8O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate
PubChem CID20615024
Molecular FormulaC25H22F8O4
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC Name[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate
SMILESCCCc1cc(F)c(C(=O)Oc2ccc(C3CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C25H22F8O4/c1-2-3-13-10-19(27)21(20(28)11-13)22(34)36-16-8-9-17(18(26)12-16)14-4-6-15(7-5-14)37-23(35)24(29,30)25(31,32)33/h8-12,14-15H,2-7H2,1H3
InChIKeyWLTKDVFNHSZXGY-UHFFFAOYSA-N
XLogP7.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate?
The IUPAC name of [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate (CID 20615024) is [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate.
What is the SMILES notation for [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate?
The canonical SMILES for [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate is CCCc1cc(F)c(C(=O)Oc2ccc(C3CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)c(F)c2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate?
The InChIKey is WLTKDVFNHSZXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F8O4/c1-2-3-13-10-19(27)21(20(28)11-13)22(34)36-16-8-9-17(18(26)12-16)14-4-6-15(7-5-14)37-23(35)24(29,30)25(31,32)33/h8-12,14-15H,2-7H2,1H3.
What are the key properties of [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate?
[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate has a molecular weight of 538.43 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate is sourced from PubChem (CID 20615024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).