(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate

C27H27F7O3 — CID 20802027

IUPAC(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
SMILESCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C27H27F7O3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(33,34)37-19-12-20(28)24(21(29)13-19)26(35)36-18-10-22(30)25(32)23(31)11-18/h10-17H,2-9H2,1H3
InChIKeyXLMVKDZOAJTIMF-UHFFFAOYSA-N
MW532.50 g/mol
LogP8.21
Rot. Bonds6

About (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate

(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate (PubChem CID 20802027) has the molecular formula C27H27F7O3 and a molecular weight of 532.50 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
PubChem CID20802027
Molecular FormulaC27H27F7O3
Molecular Weight532.50 g/mol
Exact Mass532.18
IUPAC Name(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
SMILESCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C27H27F7O3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(33,34)37-19-12-20(28)24(21(29)13-19)26(35)36-18-10-22(30)25(32)23(31)11-18/h10-17H,2-9H2,1H3
InChIKeyXLMVKDZOAJTIMF-UHFFFAOYSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate with MolForge

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Related Compounds

molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
CID 159912383
4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
CID 121367346
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
CID 158145820
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363259

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate (CID 20802027) is (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate is CC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
The InChIKey is XLMVKDZOAJTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F7O3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(33,34)37-19-12-20(28)24(21(29)13-19)26(35)36-18-10-22(30)25(32)23(31)11-18/h10-17H,2-9H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate has a molecular weight of 532.50 g/mol, XLogP of 8.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate is sourced from PubChem (CID 20802027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).