bicyclo[2.2.2]octane-1-carbonyl fluoride

C9H13FO — CID 45081305

IUPACbicyclo[2.2.2]octane-1-carbonyl fluoride
SMILESO=C(F)C12CCC(CC1)CC2
InChIInChI=1S/C9H13FO/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2
InChIKeyQRXGPWZIBNQHQC-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.45
Rot. Bonds1

About bicyclo[2.2.2]octane-1-carbonyl fluoride

bicyclo[2.2.2]octane-1-carbonyl fluoride (PubChem CID 45081305) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is bicyclo[2.2.2]octane-1-carbonyl fluoride.

Molecular Properties

Compound Namebicyclo[2.2.2]octane-1-carbonyl fluoride
PubChem CID45081305
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Namebicyclo[2.2.2]octane-1-carbonyl fluoride
SMILESO=C(F)C12CCC(CC1)CC2
InChIInChI=1S/C9H13FO/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2
InChIKeyQRXGPWZIBNQHQC-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.2.2]nonane-1-carboxylic acid
CID 12757493
bicyclo[2.2.1]heptane-1-carbonyl bromide
CID 21489193
1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one
CID 159589703
N-methoxy-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 130361058
1-bicyclo[2.2.2]octanyl-(4-bromophenyl)methanone
CID 177169156
1-(1-bicyclo[2.2.1]heptanyl)prop-2-en-1-one
CID 139998340
(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one
CID 168751274
(1Z)-N-hydroxybicyclo[2.2.2]octane-1-carboximidoyl chloride
CID 139364900
N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide
CID 167811095
1-(1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 13184607
bicyclo[2.2.2]octane-1-carboximidamide
CID 141169687
pentan-2-yl bicyclo[2.2.2]octane-1-carboxylate
CID 18352381

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octane-1-carbonyl fluoride?
The IUPAC name of bicyclo[2.2.2]octane-1-carbonyl fluoride (CID 45081305) is bicyclo[2.2.2]octane-1-carbonyl fluoride.
What is the SMILES notation for bicyclo[2.2.2]octane-1-carbonyl fluoride?
The canonical SMILES for bicyclo[2.2.2]octane-1-carbonyl fluoride is O=C(F)C12CCC(CC1)CC2.
What is the InChIKey of bicyclo[2.2.2]octane-1-carbonyl fluoride?
The InChIKey is QRXGPWZIBNQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2.
What are the key properties of bicyclo[2.2.2]octane-1-carbonyl fluoride?
bicyclo[2.2.2]octane-1-carbonyl fluoride has a molecular weight of 156.20 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octane-1-carbonyl fluoride is sourced from PubChem (CID 45081305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).