3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate

C15H21F2O4- — CID 140669916

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate
SMILESCC(C)(C)C(=O)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C15H22F2O4/c1-14(2,3)13(20)21-11(15(16,17)12(18)19)10-7-8-4-5-9(10)6-8/h8-11H,4-7H2,1-3H3,(H,18,19)/p-1
InChIKeyCBOFSRZXFVMVBM-UHFFFAOYSA-M
MW303.32 g/mol
LogP1.77
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate

3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate (PubChem CID 140669916) has the molecular formula C15H21F2O4- and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate
PubChem CID140669916
Molecular FormulaC15H21F2O4-
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate
SMILESCC(C)(C)C(=O)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C15H22F2O4/c1-14(2,3)13(20)21-11(15(16,17)12(18)19)10-7-8-4-5-9(10)6-8/h8-11H,4-7H2,1-3H3,(H,18,19)/p-1
InChIKeyCBOFSRZXFVMVBM-UHFFFAOYSA-M
XLogP1.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate (CID 140669916) is 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate is CC(C)(C)C(=O)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate?
The InChIKey is CBOFSRZXFVMVBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F2O4/c1-14(2,3)13(20)21-11(15(16,17)12(18)19)10-7-8-4-5-9(10)6-8/h8-11H,4-7H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate?
3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate has a molecular weight of 303.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate is sourced from PubChem (CID 140669916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).