[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

C29H38F6O3 — CID 54084485

IUPAC[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)OC4CC(F)C(OC(F)(F)F)C(F)C4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H38F6O3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(30)14-21)28(36)37-22-15-25(31)27(26(32)16-22)38-29(33,34)35/h12-14,17-20,22,25-27H,2-11,15-16H2,1H3
InChIKeyMPLKFYNKTNRQSX-UHFFFAOYSA-N
MW548.61 g/mol
LogP8.61
Rot. Bonds7

About [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (PubChem CID 54084485) has the molecular formula C29H38F6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
PubChem CID54084485
Molecular FormulaC29H38F6O3
Molecular Weight548.61 g/mol
Exact Mass548.27
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)OC4CC(F)C(OC(F)(F)F)C(F)C4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H38F6O3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(30)14-21)28(36)37-22-15-25(31)27(26(32)16-22)38-29(33,34)35/h12-14,17-20,22,25-27H,2-11,15-16H2,1H3
InChIKeyMPLKFYNKTNRQSX-UHFFFAOYSA-N
XLogP8.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate with MolForge

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Related Compounds

[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 90180118
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 170842251
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
4-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]-difluoromethoxy]cyclohexyl]-1,2-difluorobenzene
CID 89280493
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
CID 22848705

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (CID 54084485) is [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is CCCC1CCC(C2CCC(c3ccc(C(=O)OC4CC(F)C(OC(F)(F)F)C(F)C4)c(F)c3)CC2)CC1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is MPLKFYNKTNRQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F6O3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(30)14-21)28(36)37-22-15-25(31)27(26(32)16-22)38-29(33,34)35/h12-14,17-20,22,25-27H,2-11,15-16H2,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 548.61 g/mol, XLogP of 8.61, 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-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 54084485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).