1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene

C14H2F12O — CID 15210912

IUPAC1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESFc1c(F)c(F)c(COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H2F12O/c15-4-2(5(16)9(20)10(21)8(4)19)1-27-13-11(22)6(17)3(14(24,25)26)7(18)12(13)23/h1H2
InChIKeyZTLHEMNTSRINNE-UHFFFAOYSA-N
MW414.15 g/mol
LogP5.54
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene

1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene (PubChem CID 15210912) has the molecular formula C14H2F12O and a molecular weight of 414.15 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene
PubChem CID15210912
Molecular FormulaC14H2F12O
Molecular Weight414.15 g/mol
Exact Mass413.99
IUPAC Name1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESFc1c(F)c(F)c(COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H2F12O/c15-4-2(5(16)9(20)10(21)8(4)19)1-27-13-11(22)6(17)3(14(24,25)26)7(18)12(13)23/h1H2
InChIKeyZTLHEMNTSRINNE-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.15
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]phenyl]methoxy]benzene
CID 629724
1,2,3,5-tetrafluoro-4-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenoxy]-6-(trifluoromethyl)benzene
CID 174560482
1-[2,2-difluoro-2-(fluoromethoxy)ethoxy]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 88857732
ethane;1,2,3,5-tetrafluoro-4,6-bis(trifluoromethyl)benzene
CID 145102025
1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 15210911
1,2,3,4,5,6,8-heptafluoro-7-(trifluoromethyl)naphthalene
CID 4313794
1,2,3,4,5-pentafluoro-6-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzene
CID 2833797
1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]benzene
CID 12954709
1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 14092719
1-(ethoxymethyl)-2,3-difluoro-5,6-dimethyl-4-(trifluoromethyl)benzene
CID 162562728
3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile
CID 174986528
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 177256045

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene (CID 15210912) is 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene is Fc1c(F)c(F)c(COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene?
The InChIKey is ZTLHEMNTSRINNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F12O/c15-4-2(5(16)9(20)10(21)8(4)19)1-27-13-11(22)6(17)3(14(24,25)26)7(18)12(13)23/h1H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene?
1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene has a molecular weight of 414.15 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene is sourced from PubChem (CID 15210912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).