3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid

C17H20F2O3 — CID 150325553

IUPAC3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCCCCC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H20F2O3/c18-15(19)17(16(21)22)10-6-2-5-9-13(14(17)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H,21,22)
InChIKeyGOOHKTQIGDCCTD-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.71
Rot. Bonds4

About 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid

3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid (PubChem CID 150325553) has the molecular formula C17H20F2O3 and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid
PubChem CID150325553
Molecular FormulaC17H20F2O3
Molecular Weight310.34 g/mol
Exact Mass310.14
IUPAC Name3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCCCCC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H20F2O3/c18-15(19)17(16(21)22)10-6-2-5-9-13(14(17)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H,21,22)
InChIKeyGOOHKTQIGDCCTD-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid
CID 102419760
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
5-benzyl-2-bromo-2-methylcyclopentan-1-one
CID 163734589
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
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CID 88834321
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1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
N-(2-benzylcyclohexyl)-2,2-difluoroacetamide
CID 167792579
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
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CID 141376309

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid?
The IUPAC name of 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid (CID 150325553) is 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid is O=C(O)C1(C(F)F)CCCCCC(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid?
The InChIKey is GOOHKTQIGDCCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O3/c18-15(19)17(16(21)22)10-6-2-5-9-13(14(17)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H,21,22).
What are the key properties of 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid?
3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid is sourced from PubChem (CID 150325553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).