[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C21H25F5O3 — CID 20654468

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H25F5O3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(27)28-16-10-17(22)19(18(23)11-16)29-21(24,25)26/h10-15H,2-9H2,1H3
InChIKeyZOLLPHIKRQTHSK-UHFFFAOYSA-N
MW420.42 g/mol
LogP6.40
Rot. Bonds4

About [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 20654468) has the molecular formula C21H25F5O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID20654468
Molecular FormulaC21H25F5O3
Molecular Weight420.42 g/mol
Exact Mass420.17
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H25F5O3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(27)28-16-10-17(22)19(18(23)11-16)29-21(24,25)26/h10-15H,2-9H2,1H3
InChIKeyZOLLPHIKRQTHSK-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 165055517
[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 162547970
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870320
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
(3,5-difluoro-4-methoxyphenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867899
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866803

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 20654468) is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZOLLPHIKRQTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5O3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(27)28-16-10-17(22)19(18(23)11-16)29-21(24,25)26/h10-15H,2-9H2,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20654468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).