1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene

C23H11F11O — CID 135223779

IUPAC1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(/C(F)=C(\F)C(F)(F)F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C23H11F11O/c1-10-2-7-14(19(27)18(10)26)11-3-5-12(6-4-11)23(33,34)35-13-8-15(24)17(16(25)9-13)20(28)21(29)22(30,31)32/h2-9H,1H3/b21-20+
InChIKeyMASMNZKRNWTSTE-QZQOTICOSA-N
MW512.32 g/mol
LogP8.52
Rot. Bonds5

About 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene

1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 135223779) has the molecular formula C23H11F11O and a molecular weight of 512.32 g/mol. Its IUPAC name is 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene
PubChem CID135223779
Molecular FormulaC23H11F11O
Molecular Weight512.32 g/mol
Exact Mass512.06
IUPAC Name1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(/C(F)=C(\F)C(F)(F)F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C23H11F11O/c1-10-2-7-14(19(27)18(10)26)11-3-5-12(6-4-11)23(33,34)35-13-8-15(24)17(16(25)9-13)20(28)21(29)22(30,31)32/h2-9H,1H3/b21-20+
InChIKeyMASMNZKRNWTSTE-QZQOTICOSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 135223820
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-(4-fluorophenyl)benzene
CID 135223742
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 118601337
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118601487
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 135223779) is 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(/C(F)=C(\F)C(F)(F)F)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is MASMNZKRNWTSTE-QZQOTICOSA-N. The full InChI is InChI=1S/C23H11F11O/c1-10-2-7-14(19(27)18(10)26)11-3-5-12(6-4-11)23(33,34)35-13-8-15(24)17(16(25)9-13)20(28)21(29)22(30,31)32/h2-9H,1H3/b21-20+.
What are the key properties of 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene?
1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 512.32 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 135223779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).