2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane

C21H23F3O — CID 126764970

IUPAC2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(C)cc3F)c(F)c2F)OC1
InChIInChI=1S/C21H23F3O/c1-3-4-14-6-10-19(25-12-14)17-9-8-16(20(23)21(17)24)15-7-5-13(2)11-18(15)22/h5,7-9,11,14,19H,3-4,6,10,12H2,1-2H3
InChIKeyBBUHQGPQZPEWQL-UHFFFAOYSA-N
MW348.41 g/mol
LogP6.35
Rot. Bonds4

About 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane

2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane (PubChem CID 126764970) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
PubChem CID126764970
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(C)cc3F)c(F)c2F)OC1
InChIInChI=1S/C21H23F3O/c1-3-4-14-6-10-19(25-12-14)17-9-8-16(20(23)21(17)24)15-7-5-13(2)11-18(15)22/h5,7-9,11,14,19H,3-4,6,10,12H2,1-2H3
InChIKeyBBUHQGPQZPEWQL-UHFFFAOYSA-N
XLogP6.35
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 ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
2-[4-[2,3-difluoro-4-[2-(5-propyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535615
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
CID 126765066
2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816033
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816050

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane?
The IUPAC name of 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane (CID 126764970) is 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane.
What is the SMILES notation for 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane?
The canonical SMILES for 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane is CCCC1CCC(c2ccc(-c3ccc(C)cc3F)c(F)c2F)OC1.
What is the InChIKey of 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane?
The InChIKey is BBUHQGPQZPEWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O/c1-3-4-14-6-10-19(25-12-14)17-9-8-16(20(23)21(17)24)15-7-5-13(2)11-18(15)22/h5,7-9,11,14,19H,3-4,6,10,12H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane?
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane has a molecular weight of 348.41 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane is sourced from PubChem (CID 126764970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).