tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate

C22H29F3O3 — CID 86703732

IUPACtert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(C(F)F)CCCCC2)cc1F
InChIInChI=1S/C22H29F3O3/c1-21(2,3)28-19(26)16-11-15(14-7-8-14)18(12-17(16)23)27-13-22(20(24)25)9-5-4-6-10-22/h11-12,14,20H,4-10,13H2,1-3H3
InChIKeyVDDDYWCVDHLQMX-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.25
Rot. Bonds6

About tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate

tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate (PubChem CID 86703732) has the molecular formula C22H29F3O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
PubChem CID86703732
Molecular FormulaC22H29F3O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Nametert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(C(F)F)CCCCC2)cc1F
InChIInChI=1S/C22H29F3O3/c1-21(2,3)28-19(26)16-11-15(14-7-8-14)18(12-17(16)23)27-13-22(20(24)25)9-5-4-6-10-22/h11-12,14,20H,4-10,13H2,1-3H3
InChIKeyVDDDYWCVDHLQMX-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate (CID 86703732) is tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(C(F)F)CCCCC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The InChIKey is VDDDYWCVDHLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O3/c1-21(2,3)28-19(26)16-11-15(14-7-8-14)18(12-17(16)23)27-13-22(20(24)25)9-5-4-6-10-22/h11-12,14,20H,4-10,13H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate has a molecular weight of 398.47 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 86703732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).