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

C23H31F3O3 — CID 90015935

IUPACtert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C23H31F3O3/c1-22(2,3)29-21(27)18-10-17(16-4-5-16)20(11-19(18)26)28-12-15-6-8-23(13-24,14-25)9-7-15/h10-11,15-16H,4-9,12-14H2,1-3H3
InChIKeyZLCRQRKROCMPIS-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.15
Rot. Bonds7

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

tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 90015935) has the molecular formula C23H31F3O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
PubChem CID90015935
Molecular FormulaC23H31F3O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C23H31F3O3/c1-22(2,3)29-21(27)18-10-17(16-4-5-16)20(11-19(18)26)28-12-15-6-8-23(13-24,14-25)9-7-15/h10-11,15-16H,4-9,12-14H2,1-3H3
InChIKeyZLCRQRKROCMPIS-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
CID 90016248
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110563
tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
CID 130457741
tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 118111056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate (CID 90015935) is tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is ZLCRQRKROCMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O3/c1-22(2,3)29-21(27)18-10-17(16-4-5-16)20(11-19(18)26)28-12-15-6-8-23(13-24,14-25)9-7-15/h10-11,15-16H,4-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 412.49 g/mol, XLogP of 6.15, 7 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-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 90015935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).