1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene

C23H17F7O — CID 122630239

IUPAC1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3C)c(F)c2)cc1
InChIInChI=1S/C23H17F7O/c1-3-4-13-5-7-14(8-6-13)15-9-16(24)20(17(25)10-15)23(29,30)31-19-11-18(26)22(28)21(27)12(19)2/h5-11H,3-4H2,1-2H3
InChIKeyQXDAODVIURYQBR-UHFFFAOYSA-N
MW442.37 g/mol
LogP7.44
Rot. Bonds6

About 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene

1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene (PubChem CID 122630239) has the molecular formula C23H17F7O and a molecular weight of 442.37 g/mol. Its IUPAC name is 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
PubChem CID122630239
Molecular FormulaC23H17F7O
Molecular Weight442.37 g/mol
Exact Mass442.12
IUPAC Name1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3C)c(F)c2)cc1
InChIInChI=1S/C23H17F7O/c1-3-4-13-5-7-14(8-6-13)15-9-16(24)20(17(25)10-15)23(29,30)31-19-11-18(26)22(28)21(27)12(19)2/h5-11H,3-4H2,1-2H3
InChIKeyQXDAODVIURYQBR-UHFFFAOYSA-N
XLogP7.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
The IUPAC name of 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene (CID 122630239) is 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene.
What is the SMILES notation for 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
The canonical SMILES for 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene is CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3C)c(F)c2)cc1.
What is the InChIKey of 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
The InChIKey is QXDAODVIURYQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7O/c1-3-4-13-5-7-14(8-6-13)15-9-16(24)20(17(25)10-15)23(29,30)31-19-11-18(26)22(28)21(27)12(19)2/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene has a molecular weight of 442.37 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 122630239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).