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

C21H9BF12O — CID 177045759

IUPAC(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
SMILESCOc1c(F)c(F)c(B(c2c(F)c(F)c(C)c(F)c2F)c2c(F)c(F)c(C)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H9BF12O/c1-4-9(23)13(27)6(14(28)10(4)24)22(7-15(29)11(25)5(2)12(26)16(7)30)8-17(31)19(33)21(35-3)20(34)18(8)32/h1-3H3
InChIKeySXRGTHWKAXSKHT-UHFFFAOYSA-N
MW516.09 g/mol
LogP4.50
Rot. Bonds4

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

(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane (PubChem CID 177045759) has the molecular formula C21H9BF12O and a molecular weight of 516.09 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
PubChem CID177045759
Molecular FormulaC21H9BF12O
Molecular Weight516.09 g/mol
Exact Mass516.06
IUPAC Name(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
SMILESCOc1c(F)c(F)c(B(c2c(F)c(F)c(C)c(F)c2F)c2c(F)c(F)c(C)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H9BF12O/c1-4-9(23)13(27)6(14(28)10(4)24)22(7-15(29)11(25)5(2)12(26)16(7)30)8-17(31)19(33)21(35-3)20(34)18(8)32/h1-3H3
InChIKeySXRGTHWKAXSKHT-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 54.50
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'}

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Related Compounds

(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
CID 177045553
(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 177045820
(2,4,5-trifluoro-3-methoxy-6-methylphenyl)phosphane
CID 130350721
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
CID 174104854
tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane
CID 22501011
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
CID 118176061
(2,3,5-trifluoro-6-methoxy-4-methylphenyl)methanol
CID 14520266
1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one
CID 91055642
1,2-dichloro-3,4,6-trifluoro-5-methoxybenzene
CID 71389282
1-(3,4-dimethylphenyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 102261730

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane (CID 177045759) is (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane is COc1c(F)c(F)c(B(c2c(F)c(F)c(C)c(F)c2F)c2c(F)c(F)c(C)c(F)c2F)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The InChIKey is SXRGTHWKAXSKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9BF12O/c1-4-9(23)13(27)6(14(28)10(4)24)22(7-15(29)11(25)5(2)12(26)16(7)30)8-17(31)19(33)21(35-3)20(34)18(8)32/h1-3H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane has a molecular weight of 516.09 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane is sourced from PubChem (CID 177045759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).