[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C25H29F5O2 — CID 59246749

IUPAC[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H29F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24(31)32-20-14-22(26)21(23(27)15-20)12-13-25(28,29)30/h14-19H,2-11H2,1H3
InChIKeyIPOBRPHDMYVVJF-UHFFFAOYSA-N
MW456.50 g/mol
LogP7.20
Rot. Bonds5

About [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59246749) has the molecular formula C25H29F5O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59246749
Molecular FormulaC25H29F5O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H29F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24(31)32-20-14-22(26)21(23(27)15-20)12-13-25(28,29)30/h14-19H,2-11H2,1H3
InChIKeyIPOBRPHDMYVVJF-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
5-[4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247440
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 159594681
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59246809
[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3,5-difluorophenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 88998962
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 21032701
1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247487

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 59246749) is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is IPOBRPHDMYVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24(31)32-20-14-22(26)21(23(27)15-20)12-13-25(28,29)30/h14-19H,2-11H2,1H3.
What are the key properties of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59246749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).