3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C16H16F2O3 — CID 67685175

IUPAC3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3cc(F)cc(F)c3)CC1C2C(=O)O
InChIInChI=1S/C16H16F2O3/c1-2-16-12(13(16)15(20)21)6-9(14(16)19)3-8-4-10(17)7-11(18)5-8/h4-5,7,9,12-13H,2-3,6H2,1H3,(H,20,21)
InChIKeyAOZWBLZGNNXUJS-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.82
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67685175) has the molecular formula C16H16F2O3 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67685175
Molecular FormulaC16H16F2O3
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3cc(F)cc(F)c3)CC1C2C(=O)O
InChIInChI=1S/C16H16F2O3/c1-2-16-12(13(16)15(20)21)6-9(14(16)19)3-8-4-10(17)7-11(18)5-8/h4-5,7,9,12-13H,2-3,6H2,1H3,(H,20,21)
InChIKeyAOZWBLZGNNXUJS-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 67685175) is 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is CCC12C(=O)C(Cc3cc(F)cc(F)c3)CC1C2C(=O)O.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is AOZWBLZGNNXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3/c1-2-16-12(13(16)15(20)21)6-9(14(16)19)3-8-4-10(17)7-11(18)5-8/h4-5,7,9,12-13H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67685175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).