4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride

C11H15FO2 — CID 71436692

IUPAC4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
SMILESCC12CCC(C(C(=O)F)C1=O)C2(C)C
InChIInChI=1S/C11H15FO2/c1-10(2)6-4-5-11(10,3)8(13)7(6)9(12)14/h6-7H,4-5H2,1-3H3
InChIKeyJVVCPBAJEHJGCF-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.12
Rot. Bonds1

About 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride (PubChem CID 71436692) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
PubChem CID71436692
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
SMILESCC12CCC(C(C(=O)F)C1=O)C2(C)C
InChIInChI=1S/C11H15FO2/c1-10(2)6-4-5-11(10,3)8(13)7(6)9(12)14/h6-7H,4-5H2,1-3H3
InChIKeyJVVCPBAJEHJGCF-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 51605286
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
CID 102347570
(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
CID 99992362
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride?
The IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride (CID 71436692) is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride.
What is the SMILES notation for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride?
The canonical SMILES for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride is CC12CCC(C(C(=O)F)C1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride?
The InChIKey is JVVCPBAJEHJGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2/c1-10(2)6-4-5-11(10,3)8(13)7(6)9(12)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride?
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride has a molecular weight of 198.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride is sourced from PubChem (CID 71436692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).