1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one

C11H12F2O — CID 134945575

IUPAC1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1[C@@H](C(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H12F2O/c1-2-8(14)9-6-3-4-7(5-6)10(9)11(12)13/h2-4,6-7,9-11H,1,5H2/t6-,7+,9+,10-/m0/s1
InChIKeyFKBPWNNSCMXJHS-WDQPUEAGSA-N
MW198.21 g/mol
LogP2.44
Rot. Bonds3

About 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one

1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one (PubChem CID 134945575) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
PubChem CID134945575
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1[C@@H](C(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H12F2O/c1-2-8(14)9-6-3-4-7(5-6)10(9)11(12)13/h2-4,6-7,9-11H,1,5H2/t6-,7+,9+,10-/m0/s1
InChIKeyFKBPWNNSCMXJHS-WDQPUEAGSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-Methanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-
CID 79150
Methyl (8,9,10-trinorborn-5-en-2-yl) ketone
CID 107366
endo-3a,4,7,7a-Tetrahydro-4,7-methanoinden-1-one
CID 138530
US20230312476, Example 17
CID 166959723
(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98073639
(2R,7S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 2747778
rel-(1R,4S,4aR,8aS)-1,4,4a,8a-tetrahydro-1,4-methanonaphthalene-5,8-dione
CID 6553878
endo-2-Acetyl-5-norbornene
CID 11040758
2-Propanoyl-5-norbornene
CID 13659003
US20230312476, Example 6
CID 169429083
US20230312476, Example 7
CID 169429085
1-(2-Fluoro-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
CID 72805414

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one (CID 134945575) is 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one is C=CC(=O)[C@@H]1[C@@H](C(F)F)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The InChIKey is FKBPWNNSCMXJHS-WDQPUEAGSA-N. The full InChI is InChI=1S/C11H12F2O/c1-2-8(14)9-6-3-4-7(5-6)10(9)11(12)13/h2-4,6-7,9-11H,1,5H2/t6-,7+,9+,10-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one has a molecular weight of 198.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one is sourced from PubChem (CID 134945575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).