(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C10H13FO2 — CID 129433758

IUPAC(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@H]2CC[C@@]1(CF)C(=O)C2=O
InChIInChI=1S/C10H13FO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3/t6-,10+/m0/s1
InChIKeySEIHOBHVKIZAHP-QUBYGPBYSA-N
MW184.21 g/mol
LogP1.53
Rot. Bonds1

About (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 129433758) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID129433758
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Name(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@H]2CC[C@@]1(CF)C(=O)C2=O
InChIInChI=1S/C10H13FO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3/t6-,10+/m0/s1
InChIKeySEIHOBHVKIZAHP-QUBYGPBYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5240848
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 22078949
[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
CID 98115781
2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
CID 11064447
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
CID 101352153
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 16637017
7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 162219278
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98086182

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 129433758) is (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)[C@H]2CC[C@@]1(CF)C(=O)C2=O.
What is the InChIKey of (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is SEIHOBHVKIZAHP-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H13FO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3/t6-,10+/m0/s1.
What are the key properties of (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 184.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 129433758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).