4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one

C13H18F2O2 — CID 10800327

IUPAC4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one
SMILESCC(=O)C(F)(F)C(O)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H18F2O2/c1-7(16)13(14,15)11(17)9-5-4-8-6-10(9)12(8,2)3/h5,8,10-11,17H,4,6H2,1-3H3/t8-,10-,11?/m0/s1
InChIKeyMNEQQFBWEILKJL-AZXCQMJXSA-N
MW244.28 g/mol
LogP2.56
Rot. Bonds3

About 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one

4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one (PubChem CID 10800327) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one
PubChem CID10800327
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one
SMILESCC(=O)C(F)(F)C(O)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H18F2O2/c1-7(16)13(14,15)11(17)9-5-4-8-6-10(9)12(8,2)3/h5,8,10-11,17H,4,6H2,1-3H3/t8-,10-,11?/m0/s1
InChIKeyMNEQQFBWEILKJL-AZXCQMJXSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one?
The IUPAC name of 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one (CID 10800327) is 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one.
What is the SMILES notation for 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one?
The canonical SMILES for 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one is CC(=O)C(F)(F)C(O)C1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one?
The InChIKey is MNEQQFBWEILKJL-AZXCQMJXSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-7(16)13(14,15)11(17)9-5-4-8-6-10(9)12(8,2)3/h5,8,10-11,17H,4,6H2,1-3H3/t8-,10-,11?/m0/s1.
What are the key properties of 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one?
4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one has a molecular weight of 244.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one is sourced from PubChem (CID 10800327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).