tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate

C20H26ClF3O3 — CID 90016248

IUPACtert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C20H26ClF3O3/c1-19(2,3)27-18(25)14-8-15(21)17(9-16(14)24)26-10-13-4-6-20(11-22,12-23)7-5-13/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyZNWYTYRNDLHJOY-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.93
Rot. Bonds6

About tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate

tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate (PubChem CID 90016248) has the molecular formula C20H26ClF3O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
PubChem CID90016248
Molecular FormulaC20H26ClF3O3
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Nametert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C20H26ClF3O3/c1-19(2,3)27-18(25)14-8-15(21)17(9-16(14)24)26-10-13-4-6-20(11-22,12-23)7-5-13/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyZNWYTYRNDLHJOY-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
CID 174800043
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
CID 174800125
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 118111056
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate (CID 90016248) is tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCC(CF)(CF)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate?
The InChIKey is ZNWYTYRNDLHJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3O3/c1-19(2,3)27-18(25)14-8-15(21)17(9-16(14)24)26-10-13-4-6-20(11-22,12-23)7-5-13/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate?
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate has a molecular weight of 406.87 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate is sourced from PubChem (CID 90016248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).