benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate

C17H20F2O3 — CID 174994677

IUPACbenzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
SMILESO=C1CCCCCCC1(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C17H20F2O3/c18-15(19)17(11-7-2-1-6-10-14(17)20)16(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2
InChIKeyPMROJEIJJSEGEA-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.90
Rot. Bonds4

About benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate

benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate (PubChem CID 174994677) has the molecular formula C17H20F2O3 and a molecular weight of 310.34 g/mol. Its IUPAC name is benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
PubChem CID174994677
Molecular FormulaC17H20F2O3
Molecular Weight310.34 g/mol
Exact Mass310.14
IUPAC Namebenzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
SMILESO=C1CCCCCCC1(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C17H20F2O3/c18-15(19)17(11-7-2-1-6-10-14(17)20)16(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2
InChIKeyPMROJEIJJSEGEA-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
CID 91826939
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid
CID 150325553
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
CID 10824432
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate?
The IUPAC name of benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate (CID 174994677) is benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate.
What is the SMILES notation for benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate?
The canonical SMILES for benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate is O=C1CCCCCCC1(C(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate?
The InChIKey is PMROJEIJJSEGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O3/c18-15(19)17(11-7-2-1-6-10-14(17)20)16(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2.
What are the key properties of benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate?
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate is sourced from PubChem (CID 174994677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).