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

C10H15FO — CID 74024047

IUPAC3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(F)C1=O)C2(C)C
InChIInChI=1S/C10H15FO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3
InChIKeyHWJAVRHWMPVRBD-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.35
Rot. Bonds

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

3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 74024047) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID74024047
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(F)C1=O)C2(C)C
InChIInChI=1S/C10H15FO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3
InChIKeyHWJAVRHWMPVRBD-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 74024047) is 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(F)C1=O)C2(C)C.
What is the InChIKey of 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HWJAVRHWMPVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 170.23 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 74024047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).