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

C12H18F2O2 — CID 59602351

IUPAC(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
SMILESCC1C2CCC(C2)C1COC(=O)C(C)(F)F
InChIInChI=1S/C12H18F2O2/c1-7-8-3-4-9(5-8)10(7)6-16-11(15)12(2,13)14/h7-10H,3-6H2,1-2H3
InChIKeyJJIZIMNIUNSIAL-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.87
Rot. Bonds3

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

(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate (PubChem CID 59602351) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
PubChem CID59602351
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
SMILESCC1C2CCC(C2)C1COC(=O)C(C)(F)F
InChIInChI=1S/C12H18F2O2/c1-7-8-3-4-9(5-8)10(7)6-16-11(15)12(2,13)14/h7-10H,3-6H2,1-2H3
InChIKeyJJIZIMNIUNSIAL-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
The IUPAC name of (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate (CID 59602351) is (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
The canonical SMILES for (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate is CC1C2CCC(C2)C1COC(=O)C(C)(F)F.
What is the InChIKey of (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
The InChIKey is JJIZIMNIUNSIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-7-8-3-4-9(5-8)10(7)6-16-11(15)12(2,13)14/h7-10H,3-6H2,1-2H3.
What are the key properties of (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate has a molecular weight of 232.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).