2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate

C15H20F2O2 — CID 118068797

IUPAC2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate
SMILESC=C1C2CC3CC1CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/C15H20F2O2/c1-9-11-3-10-4-12(9)7-15(5-10,6-11)13(18)19-8-14(2,16)17/h10-12H,1,3-8H2,2H3
InChIKeyPQOSYBHMYXQUIE-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.57
Rot. Bonds3

About 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate

2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate (PubChem CID 118068797) has the molecular formula C15H20F2O2 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate
PubChem CID118068797
Molecular FormulaC15H20F2O2
Molecular Weight270.32 g/mol
Exact Mass270.14
IUPAC Name2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate
SMILESC=C1C2CC3CC1CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/C15H20F2O2/c1-9-11-3-10-4-12(9)7-15(5-10,6-11)13(18)19-8-14(2,16)17/h10-12H,1,3-8H2,2H3
InChIKeyPQOSYBHMYXQUIE-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate (CID 118068797) is 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate is C=C1C2CC3CC1CC(C(=O)OCC(C)(F)F)(C3)C2.
What is the InChIKey of 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate?
The InChIKey is PQOSYBHMYXQUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2/c1-9-11-3-10-4-12(9)7-15(5-10,6-11)13(18)19-8-14(2,16)17/h10-12H,1,3-8H2,2H3.
What are the key properties of 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate?
2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-methylideneadamantane-1-carboxylate is sourced from PubChem (CID 118068797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).