(1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C23H26F2O2 — CID 172571481

IUPAC(1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(CC1c1ccccc1F)O2
InChIInChI=1S/C23H26F2O2/c1-15(2)23-13-21(26-14-16-8-4-6-10-19(16)24)22(3,27-23)12-18(23)17-9-5-7-11-20(17)25/h4-11,15,18,21H,12-14H2,1-3H3/t18?,21-,22+,23-/m1/s1
InChIKeyFCFFZIILXPCMTL-HMHBSYAJSA-N
MW372.46 g/mol
LogP5.61
Rot. Bonds5

About (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571481) has the molecular formula C23H26F2O2 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571481
Molecular FormulaC23H26F2O2
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(CC1c1ccccc1F)O2
InChIInChI=1S/C23H26F2O2/c1-15(2)23-13-21(26-14-16-8-4-6-10-19(16)24)22(3,27-23)12-18(23)17-9-5-7-11-20(17)25/h4-11,15,18,21H,12-14H2,1-3H3/t18?,21-,22+,23-/m1/s1
InChIKeyFCFFZIILXPCMTL-HMHBSYAJSA-N
XLogP5.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571481) is (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(CC1c1ccccc1F)O2.
What is the InChIKey of (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is FCFFZIILXPCMTL-HMHBSYAJSA-N. The full InChI is InChI=1S/C23H26F2O2/c1-15(2)23-13-21(26-14-16-8-4-6-10-19(16)24)22(3,27-23)12-18(23)17-9-5-7-11-20(17)25/h4-11,15,18,21H,12-14H2,1-3H3/t18?,21-,22+,23-/m1/s1.
What are the key properties of (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 372.46 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).