ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate

C13H20F2O2 — CID 23237320

IUPACethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CC[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H20F2O2/c1-2-17-12(16)13(14,15)6-5-11-8-9-3-4-10(11)7-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyICQJANOMQWCQEJ-VWYCJHECSA-N
MW246.30 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate

ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate (PubChem CID 23237320) has the molecular formula C13H20F2O2 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
PubChem CID23237320
Molecular FormulaC13H20F2O2
Molecular Weight246.30 g/mol
Exact Mass246.14
IUPAC Nameethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CC[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H20F2O2/c1-2-17-12(16)13(14,15)6-5-11-8-9-3-4-10(11)7-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyICQJANOMQWCQEJ-VWYCJHECSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate?
The IUPAC name of ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate (CID 23237320) is ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate?
The canonical SMILES for ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate is CCOC(=O)C(F)(F)CC[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate?
The InChIKey is ICQJANOMQWCQEJ-VWYCJHECSA-N. The full InChI is InChI=1S/C13H20F2O2/c1-2-17-12(16)13(14,15)6-5-11-8-9-3-4-10(11)7-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate?
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate has a molecular weight of 246.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate is sourced from PubChem (CID 23237320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).