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

C20H21F3O — CID 118593500

IUPAC2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(F)cc3)c(F)c2F)OC1
InChIInChI=1S/C20H21F3O/c1-2-3-13-4-11-18(24-12-13)17-10-9-16(19(22)20(17)23)14-5-7-15(21)8-6-14/h5-10,13,18H,2-4,11-12H2,1H3
InChIKeyXUIQDVNAQSAEHZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP6.04
Rot. Bonds4

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

2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane (PubChem CID 118593500) has the molecular formula C20H21F3O and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
PubChem CID118593500
Molecular FormulaC20H21F3O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(F)cc3)c(F)c2F)OC1
InChIInChI=1S/C20H21F3O/c1-2-3-13-4-11-18(24-12-13)17-10-9-16(19(22)20(17)23)14-5-7-15(21)8-6-14/h5-10,13,18H,2-4,11-12H2,1H3
InChIKeyXUIQDVNAQSAEHZ-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 58535609
2-[4-[2,3-difluoro-4-[2-(5-propyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535615
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane?
The IUPAC name of 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane (CID 118593500) is 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane?
The canonical SMILES for 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane is CCCC1CCC(c2ccc(-c3ccc(F)cc3)c(F)c2F)OC1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane?
The InChIKey is XUIQDVNAQSAEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O/c1-2-3-13-4-11-18(24-12-13)17-10-9-16(19(22)20(17)23)14-5-7-15(21)8-6-14/h5-10,13,18H,2-4,11-12H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane?
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane has a molecular weight of 334.38 g/mol, XLogP of 6.04, 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-(4-fluorophenyl)phenyl]-5-propyloxane is sourced from PubChem (CID 118593500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).