5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane

C21H23F3O — CID 126764591

IUPAC5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
SMILESCCCc1ccc(-c2ccc(C3CCC(C)OC3)c(F)c2)c(F)c1F
InChIInChI=1S/C21H23F3O/c1-3-4-14-7-10-18(21(24)20(14)23)15-8-9-17(19(22)11-15)16-6-5-13(2)25-12-16/h7-11,13,16H,3-6,12H2,1-2H3
InChIKeyNDNKXVDEGODIAZ-UHFFFAOYSA-N
MW348.41 g/mol
LogP6.01
Rot. Bonds4

About 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane

5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane (PubChem CID 126764591) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
PubChem CID126764591
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
SMILESCCCc1ccc(-c2ccc(C3CCC(C)OC3)c(F)c2)c(F)c1F
InChIInChI=1S/C21H23F3O/c1-3-4-14-7-10-18(21(24)20(14)23)15-8-9-17(19(22)11-15)16-6-5-13(2)25-12-16/h7-11,13,16H,3-6,12H2,1-2H3
InChIKeyNDNKXVDEGODIAZ-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane
CID 89046005
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 143773043
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
CID 67733865
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764630

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane (CID 126764591) is 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane is CCCc1ccc(-c2ccc(C3CCC(C)OC3)c(F)c2)c(F)c1F.
What is the InChIKey of 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane?
The InChIKey is NDNKXVDEGODIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O/c1-3-4-14-7-10-18(21(24)20(14)23)15-8-9-17(19(22)11-15)16-6-5-13(2)25-12-16/h7-11,13,16H,3-6,12H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane?
5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane has a molecular weight of 348.41 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane is sourced from PubChem (CID 126764591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).