(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane

C21H11BF10O — CID 177045553

IUPAC(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
SMILESCOc1c(F)c(F)c(F)c(B(c2c(F)cc(C)c(F)c2F)c2c(F)cc(C)c(F)c2F)c1F
InChIInChI=1S/C21H11BF10O/c1-6-4-8(23)10(15(27)13(6)25)22(11-9(24)5-7(2)14(26)16(11)28)12-17(29)19(31)20(32)21(33-3)18(12)30/h4-5H,1-3H3
InChIKeyWOGWYVBWWIZCSK-UHFFFAOYSA-N
MW480.11 g/mol
LogP4.22
Rot. Bonds4

About (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane

(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane (PubChem CID 177045553) has the molecular formula C21H11BF10O and a molecular weight of 480.11 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane.

Molecular Properties

Compound Name(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
PubChem CID177045553
Molecular FormulaC21H11BF10O
Molecular Weight480.11 g/mol
Exact Mass480.07
IUPAC Name(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
SMILESCOc1c(F)c(F)c(F)c(B(c2c(F)cc(C)c(F)c2F)c2c(F)cc(C)c(F)c2F)c1F
InChIInChI=1S/C21H11BF10O/c1-6-4-8(23)10(15(27)13(6)25)22(11-9(24)5-7(2)14(26)16(11)28)12-17(29)19(31)20(32)21(33-3)18(12)30/h4-5H,1-3H3
InChIKeyWOGWYVBWWIZCSK-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 54.22
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 177045759
bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045825
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 177045820
(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane
CID 177045558
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045857
CID 87825992
CID 87825992
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane
CID 177045792
(2,6-difluoro-3-methylphenyl)-bis(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045505
1-(3,4-dimethylphenyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 102261730
methane;1,2,3,4,5-pentafluoro-6-methoxybenzene;1,3,5-trichloro-2-methoxybenzene
CID 157172540
1-ethyl-2,4,5-trifluoro-3-methoxybenzene
CID 130384475

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane?
The IUPAC name of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane (CID 177045553) is (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane.
What is the SMILES notation for (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane?
The canonical SMILES for (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane is COc1c(F)c(F)c(F)c(B(c2c(F)cc(C)c(F)c2F)c2c(F)cc(C)c(F)c2F)c1F.
What is the InChIKey of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane?
The InChIKey is WOGWYVBWWIZCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BF10O/c1-6-4-8(23)10(15(27)13(6)25)22(11-9(24)5-7(2)14(26)16(11)28)12-17(29)19(31)20(32)21(33-3)18(12)30/h4-5H,1-3H3.
What are the key properties of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane?
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane has a molecular weight of 480.11 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane is sourced from PubChem (CID 177045553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).