5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane

C19H18F4O — CID 21337881

IUPAC5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane
SMILESCc1ccc(-c2ccc(C3CCC(C)OC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H18F4O/c1-10-3-6-14(18(22)16(10)20)15-8-7-13(17(21)19(15)23)12-5-4-11(2)24-9-12/h3,6-8,11-12H,4-5,9H2,1-2H3
InChIKeyAQWHAENEEPVEGX-UHFFFAOYSA-N
MW338.34 g/mol
LogP5.50
Rot. Bonds2

About 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane

5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane (PubChem CID 21337881) has the molecular formula C19H18F4O and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane
PubChem CID21337881
Molecular FormulaC19H18F4O
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane
SMILESCc1ccc(-c2ccc(C3CCC(C)OC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H18F4O/c1-10-3-6-14(18(22)16(10)20)15-8-7-13(17(21)19(15)23)12-5-4-11(2)24-9-12/h3,6-8,11-12H,4-5,9H2,1-2H3
InChIKeyAQWHAENEEPVEGX-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.34
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane (CID 21337881) is 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane is Cc1ccc(-c2ccc(C3CCC(C)OC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane?
The InChIKey is AQWHAENEEPVEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O/c1-10-3-6-14(18(22)16(10)20)15-8-7-13(17(21)19(15)23)12-5-4-11(2)24-9-12/h3,6-8,11-12H,4-5,9H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane?
5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-2-methyloxane has a molecular weight of 338.34 g/mol, XLogP of 5.50, 2 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-methylphenyl)-2,3-difluorophenyl]-2-methyloxane is sourced from PubChem (CID 21337881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).