[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate

C26H34F4O3 — CID 22131646

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESC=C(CC)CCC1CCC(C2(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)CCCCC2)CC1
InChIInChI=1S/C26H34F4O3/c1-3-18(2)7-8-19-9-11-20(12-10-19)25(15-5-4-6-16-25)24(31)32-21-13-14-23(22(27)17-21)33-26(28,29)30/h13-14,17,19-20H,2-12,15-16H2,1H3
InChIKeyVWTYBFNTGGGJHH-UHFFFAOYSA-N
MW470.55 g/mol
LogP8.13
Rot. Bonds8

About [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate

[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 22131646) has the molecular formula C26H34F4O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID22131646
Molecular FormulaC26H34F4O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESC=C(CC)CCC1CCC(C2(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)CCCCC2)CC1
InChIInChI=1S/C26H34F4O3/c1-3-18(2)7-8-19-9-11-20(12-10-19)25(15-5-4-6-16-25)24(31)32-21-13-14-23(22(27)17-21)33-26(28,29)30/h13-14,17,19-20H,2-12,15-16H2,1H3
InChIKeyVWTYBFNTGGGJHH-UHFFFAOYSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 22131651
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
CID 67790473
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate (CID 22131646) is [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate is C=C(CC)CCC1CCC(C2(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)CCCCC2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is VWTYBFNTGGGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4O3/c1-3-18(2)7-8-19-9-11-20(12-10-19)25(15-5-4-6-16-25)24(31)32-21-13-14-23(22(27)17-21)33-26(28,29)30/h13-14,17,19-20H,2-12,15-16H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22131646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).