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

C17H22F2O2 — CID 70387325

IUPAC(1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccc(F)cc1F)C2
InChIInChI=1S/C17H22F2O2/c1-11(2)17-7-6-16(3,21-17)15(9-17)20-10-12-4-5-13(18)8-14(12)19/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyDVYFHTFEWKAAMU-BBWFWOEESA-N
MW296.36 g/mol
LogP4.22
Rot. Bonds4

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

(1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 70387325) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID70387325
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccc(F)cc1F)C2
InChIInChI=1S/C17H22F2O2/c1-11(2)17-7-6-16(3,21-17)15(9-17)20-10-12-4-5-13(18)8-14(12)19/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyDVYFHTFEWKAAMU-BBWFWOEESA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 70387325) is (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccc(F)cc1F)C2.
What is the InChIKey of (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is DVYFHTFEWKAAMU-BBWFWOEESA-N. The full InChI is InChI=1S/C17H22F2O2/c1-11(2)17-7-6-16(3,21-17)15(9-17)20-10-12-4-5-13(18)8-14(12)19/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 296.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(2,4-difluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70387325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).