1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C23H17F5O — CID 88998785

IUPAC1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCc1ccc(-c2ccc(OCc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C23H17F5O/c1-15-2-4-17(5-3-15)18-6-8-19(9-7-18)29-14-16-12-21(24)20(22(25)13-16)10-11-23(26,27)28/h2-13H,14H2,1H3/b11-10+
InChIKeyOGEGECKHIZTKAH-ZHACJKMWSA-N
MW404.38 g/mol
LogP7.09
Rot. Bonds5

About 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 88998785) has the molecular formula C23H17F5O and a molecular weight of 404.38 g/mol. Its IUPAC name is 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID88998785
Molecular FormulaC23H17F5O
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCc1ccc(-c2ccc(OCc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C23H17F5O/c1-15-2-4-17(5-3-15)18-6-8-19(9-7-18)29-14-16-12-21(24)20(22(25)13-16)10-11-23(26,27)28/h2-13H,14H2,1H3/b11-10+
InChIKeyOGEGECKHIZTKAH-ZHACJKMWSA-N
XLogP7.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-difluoro-5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)benzene
CID 143727087
1,3-difluoro-5-(4-methylphenyl)-2-(3,3,3-trifluoroprop-1-enyl)benzene;ethane
CID 143726986
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-(4-methylphenyl)ethyl]benzene
CID 162555856
1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
CID 89134649
5-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999007
1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999003
5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247520
1,3-difluoro-2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]benzene
CID 118908563
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
CID 163880943

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 88998785) is 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is Cc1ccc(-c2ccc(OCc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is OGEGECKHIZTKAH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H17F5O/c1-15-2-4-17(5-3-15)18-6-8-19(9-7-18)29-14-16-12-21(24)20(22(25)13-16)10-11-23(26,27)28/h2-13H,14H2,1H3/b11-10+.
What are the key properties of 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 404.38 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 88998785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).