bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane

C27H14BF19O — CID 162526437

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane
SMILESC1CCOC1.Fc1c(F)c(C(F)(F)F)c(F)c(F)c1B(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H6BF19.C4H8O/c25-15-13(23(41,42)43)16(26)18(28)14(17(15)27)24(11-3-7(19(29,30)31)1-8(4-11)20(32,33)34)12-5-9(21(35,36)37)2-10(6-12)22(38,39)40;1-2-4-5-3-1/h1-6H;1-4H2
InChIKeyFFDJEUDPWCJGKM-UHFFFAOYSA-N
MW726.18 g/mol
LogP8.65
Rot. Bonds3

About bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane

bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane (PubChem CID 162526437) has the molecular formula C27H14BF19O and a molecular weight of 726.18 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane
PubChem CID162526437
Molecular FormulaC27H14BF19O
Molecular Weight726.18 g/mol
Exact Mass726.08
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane
SMILESC1CCOC1.Fc1c(F)c(C(F)(F)F)c(F)c(F)c1B(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H6BF19.C4H8O/c25-15-13(23(41,42)43)16(26)18(28)14(17(15)27)24(11-3-7(19(29,30)31)1-8(4-11)20(32,33)34)12-5-9(21(35,36)37)2-10(6-12)22(38,39)40;1-2-4-5-3-1/h1-6H;1-4H2
InChIKeyFFDJEUDPWCJGKM-UHFFFAOYSA-N
XLogP8.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.18
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane with MolForge

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Related Compounds

[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 174065330
2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane
CID 158693133
copper;dipotassium;tetrakis(3,5-bis(trifluoromethyl)phenolate);bis(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139130676
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
CID 174104854
(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
CID 174192227
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
CID 163462437
1-[3,5-bis(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 83412159
1,2-bis(trifluoromethyl)benzene;oxolane
CID 158991746
1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
CID 144913560
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 118086233

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane (CID 162526437) is bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane is C1CCOC1.Fc1c(F)c(C(F)(F)F)c(F)c(F)c1B(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane?
The InChIKey is FFDJEUDPWCJGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H6BF19.C4H8O/c25-15-13(23(41,42)43)16(26)18(28)14(17(15)27)24(11-3-7(19(29,30)31)1-8(4-11)20(32,33)34)12-5-9(21(35,36)37)2-10(6-12)22(38,39)40;1-2-4-5-3-1/h1-6H;1-4H2.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane?
bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane has a molecular weight of 726.18 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane is sourced from PubChem (CID 162526437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).