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

C21H13F7O — CID 134568871

IUPAC2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(CC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H13F7O/c1-11-2-4-12(5-3-11)13-6-16(22)15(17(23)7-13)10-21(27,28)29-14-8-18(24)20(26)19(25)9-14/h2-9H,10H2,1H3
InChIKeyWBGRUXWJAWAQDP-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.57
Rot. Bonds5

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

2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene (PubChem CID 134568871) has the molecular formula C21H13F7O and a molecular weight of 414.32 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
PubChem CID134568871
Molecular FormulaC21H13F7O
Molecular Weight414.32 g/mol
Exact Mass414.09
IUPAC Name2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(CC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H13F7O/c1-11-2-4-12(5-3-11)13-6-16(22)15(17(23)7-13)10-21(27,28)29-14-8-18(24)20(26)19(25)9-14/h2-9H,10H2,1H3
InChIKeyWBGRUXWJAWAQDP-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.57
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

2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene
CID 154529771
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 59048966
2-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-1,3-dimethyl-5-(4-methylphenyl)benzene;ethane
CID 143209927
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545
2-[[3,4-difluoro-5-(fluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134479170

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene?
The IUPAC name of 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene (CID 134568871) is 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene.
What is the SMILES notation for 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene?
The canonical SMILES for 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene is Cc1ccc(-c2cc(F)c(CC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene?
The InChIKey is WBGRUXWJAWAQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7O/c1-11-2-4-12(5-3-11)13-6-16(22)15(17(23)7-13)10-21(27,28)29-14-8-18(24)20(26)19(25)9-14/h2-9H,10H2,1H3.
What are the key properties of 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene?
2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene has a molecular weight of 414.32 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene is sourced from PubChem (CID 134568871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).