3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H14F2O — CID 170691473

IUPAC3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(F)(F)C1=O)C2(C)C
InChIInChI=1S/C10H14F2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3
InChIKeyOURSJBQVDGOSSM-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.65
Rot. Bonds

About 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 170691473) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID170691473
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(F)(F)C1=O)C2(C)C
InChIInChI=1S/C10H14F2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3
InChIKeyOURSJBQVDGOSSM-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 170691473) is 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(F)(F)C1=O)C2(C)C.
What is the InChIKey of 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OURSJBQVDGOSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 188.22 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170691473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).