[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

C30H41F5O3 — CID 90180118

IUPAC[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)OC4CCC(C(F)(F)OC(F)(F)F)CC4)cc3)CC2)CC1
InChIInChI=1S/C30H41F5O3/c1-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)28(36)37-27-18-16-26(17-19-27)29(31,32)38-30(33,34)35/h12-15,20-23,26-27H,2-11,16-19H2,1H3
InChIKeyIOYHQGGNBBNZIS-UHFFFAOYSA-N
MW544.65 g/mol
LogP9.41
Rot. Bonds8

About [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (PubChem CID 90180118) has the molecular formula C30H41F5O3 and a molecular weight of 544.65 g/mol. Its IUPAC name is [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
PubChem CID90180118
Molecular FormulaC30H41F5O3
Molecular Weight544.65 g/mol
Exact Mass544.30
IUPAC Name[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)OC4CCC(C(F)(F)OC(F)(F)F)CC4)cc3)CC2)CC1
InChIInChI=1S/C30H41F5O3/c1-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)28(36)37-27-18-16-26(17-19-27)29(31,32)38-30(33,34)35/h12-15,20-23,26-27H,2-11,16-19H2,1H3
InChIKeyIOYHQGGNBBNZIS-UHFFFAOYSA-N
XLogP9.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate with MolForge

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Related Compounds

(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
CID 615297
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 20750984
[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54084485
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 45358851
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (CID 90180118) is [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is CCCC1CCC(C2CCC(c3ccc(C(=O)OC4CCC(C(F)(F)OC(F)(F)F)CC4)cc3)CC2)CC1.
What is the InChIKey of [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is IOYHQGGNBBNZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F5O3/c1-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)28(36)37-27-18-16-26(17-19-27)29(31,32)38-30(33,34)35/h12-15,20-23,26-27H,2-11,16-19H2,1H3.
What are the key properties of [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 544.65 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 90180118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).