tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate

C11H18F2O3 — CID 57058666

IUPACtert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(O)CCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-10(2,3)16-9(15)8-6-7(14)4-5-11(8,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyXSIZULRYSXDLHE-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate

tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate (PubChem CID 57058666) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
PubChem CID57058666
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(O)CCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-10(2,3)16-9(15)8-6-7(14)4-5-11(8,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyXSIZULRYSXDLHE-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate (CID 57058666) is tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CC(O)CCC1(F)F.
What is the InChIKey of tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate?
The InChIKey is XSIZULRYSXDLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-10(2,3)16-9(15)8-6-7(14)4-5-11(8,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate?
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate has a molecular weight of 236.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 57058666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).