1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

C26H14F8O — CID 118603334

IUPAC1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C26H14F8O/c1-13-2-4-14(5-3-13)17-7-8-18(24(31)23(17)30)15-6-9-19(20(27)10-15)26(33,34)35-16-11-21(28)25(32)22(29)12-16/h2-12H,1H3
InChIKeyNYELKZQDVYQAEC-UHFFFAOYSA-N
MW494.38 g/mol
LogP8.29
Rot. Bonds5

About 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 118603334) has the molecular formula C26H14F8O and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
PubChem CID118603334
Molecular FormulaC26H14F8O
Molecular Weight494.38 g/mol
Exact Mass494.09
IUPAC Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C26H14F8O/c1-13-2-4-14(5-3-13)17-7-8-18(24(31)23(17)30)15-6-9-19(20(27)10-15)26(33,34)35-16-11-21(28)25(32)22(29)12-16/h2-12H,1H3
InChIKeyNYELKZQDVYQAEC-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 58.29
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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Related Compounds

1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
6-[[2,3-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 118900750
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 145464313
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 118603334) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The InChIKey is NYELKZQDVYQAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8O/c1-13-2-4-14(5-3-13)17-7-8-18(24(31)23(17)30)15-6-9-19(20(27)10-15)26(33,34)35-16-11-21(28)25(32)22(29)12-16/h2-12H,1H3.
What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 494.38 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 118603334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).