(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane

C15H18F2O2 — CID 117061687

IUPAC(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@]12CC[C@](C)(O1)[C@H](OCc1c(F)cccc1F)C2
InChIInChI=1S/C15H18F2O2/c1-14-6-7-15(2,19-14)13(8-14)18-9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyYRIBTIRWCPRFCX-KFWWJZLASA-N
MW268.30 g/mol
LogP3.58
Rot. Bonds3

About (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 117061687) has the molecular formula C15H18F2O2 and a molecular weight of 268.30 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID117061687
Molecular FormulaC15H18F2O2
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Name(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@]12CC[C@](C)(O1)[C@H](OCc1c(F)cccc1F)C2
InChIInChI=1S/C15H18F2O2/c1-14-6-7-15(2,19-14)13(8-14)18-9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyYRIBTIRWCPRFCX-KFWWJZLASA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane (CID 117061687) is (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane is C[C@]12CC[C@](C)(O1)[C@H](OCc1c(F)cccc1F)C2.
What is the InChIKey of (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is YRIBTIRWCPRFCX-KFWWJZLASA-N. The full InChI is InChI=1S/C15H18F2O2/c1-14-6-7-15(2,19-14)13(8-14)18-9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 268.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(2,6-difluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 117061687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).