[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate

C25H22F8O3 — CID 170842251

IUPAC[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(OC(F)=C(F)C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H22F8O3/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(26)10-15)24(34)35-16-11-19(27)21(20(28)12-16)36-23(30)22(29)25(31,32)33/h8-14H,2-7H2,1H3
InChIKeyHDALWNVXILSUJV-UHFFFAOYSA-N
MW522.43 g/mol
LogP8.45
Rot. Bonds7

About [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate

[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 170842251) has the molecular formula C25H22F8O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID170842251
Molecular FormulaC25H22F8O3
Molecular Weight522.43 g/mol
Exact Mass522.14
IUPAC Name[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(OC(F)=C(F)C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H22F8O3/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(26)10-15)24(34)35-16-11-19(27)21(20(28)12-16)36-23(30)22(29)25(31,32)33/h8-14H,2-7H2,1H3
InChIKeyHDALWNVXILSUJV-UHFFFAOYSA-N
XLogP8.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
2-[[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 170842709
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate (CID 170842251) is [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(OC(F)=C(F)C(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is HDALWNVXILSUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F8O3/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(26)10-15)24(34)35-16-11-19(27)21(20(28)12-16)36-23(30)22(29)25(31,32)33/h8-14H,2-7H2,1H3.
What are the key properties of [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 522.43 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 170842251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).