1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene

C21H26F2O — CID 143776964

IUPAC1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(OCC(C)CCC(C)C)c(F)c2F)cc1
InChIInChI=1S/C21H26F2O/c1-14(2)5-6-16(4)13-24-19-12-11-18(20(22)21(19)23)17-9-7-15(3)8-10-17/h7-12,14,16H,5-6,13H2,1-4H3
InChIKeyGBABSMWGBDJKPB-UHFFFAOYSA-N
MW332.43 g/mol
LogP6.39
Rot. Bonds7

About 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene

1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 143776964) has the molecular formula C21H26F2O and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene
PubChem CID143776964
Molecular FormulaC21H26F2O
Molecular Weight332.43 g/mol
Exact Mass332.20
IUPAC Name1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(OCC(C)CCC(C)C)c(F)c2F)cc1
InChIInChI=1S/C21H26F2O/c1-14(2)5-6-16(4)13-24-19-12-11-18(20(22)21(19)23)17-9-7-15(3)8-10-17/h7-12,14,16H,5-6,13H2,1-4H3
InChIKeyGBABSMWGBDJKPB-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-propoxybenzene
CID 145339830
2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67725952
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylphenyl)cyclohex-2-en-1-yl]phenyl]benzene
CID 139334431
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-5-methylthiophene
CID 172603717
2-fluoro-4-[4-(4-methylphenyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809365
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-methylpyrimidine
CID 143773181
[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid
CID 21477966
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine
CID 146208149
3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 143115028
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-propoxybenzene
CID 19436305
6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol
CID 102130248

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene?
The IUPAC name of 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene (CID 143776964) is 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(OCC(C)CCC(C)C)c(F)c2F)cc1.
What is the InChIKey of 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene?
The InChIKey is GBABSMWGBDJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O/c1-14(2)5-6-16(4)13-24-19-12-11-18(20(22)21(19)23)17-9-7-15(3)8-10-17/h7-12,14,16H,5-6,13H2,1-4H3.
What are the key properties of 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene?
1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 332.43 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexoxy)-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 143776964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).