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

C21H11BF10O — CID 177045820

IUPAC(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
SMILESCOc1c(F)cc(F)cc1B(c1c(F)c(F)c(C)c(F)c1F)c1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C21H11BF10O/c1-6-13(25)17(29)11(18(30)14(6)26)22(9-4-8(23)5-10(24)21(9)33-3)12-19(31)15(27)7(2)16(28)20(12)32/h4-5H,1-3H3
InChIKeyNCZCINPPIXZBQX-UHFFFAOYSA-N
MW480.11 g/mol
LogP4.22
Rot. Bonds4

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

(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane (PubChem CID 177045820) has the molecular formula C21H11BF10O and a molecular weight of 480.11 g/mol. Its IUPAC name is (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane.

Molecular Properties

Compound Name(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
PubChem CID177045820
Molecular FormulaC21H11BF10O
Molecular Weight480.11 g/mol
Exact Mass480.07
IUPAC Name(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
SMILESCOc1c(F)cc(F)cc1B(c1c(F)c(F)c(C)c(F)c1F)c1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C21H11BF10O/c1-6-13(25)17(29)11(18(30)14(6)26)22(9-4-8(23)5-10(24)21(9)33-3)12-19(31)15(27)7(2)16(28)20(12)32/h4-5H,1-3H3
InChIKeyNCZCINPPIXZBQX-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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluoro-6-methoxyphenyl)-bis(3,5-difluoro-2-methoxyphenyl)borane
CID 177045574
(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 177045759
(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane
CID 177045558
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
CID 177045553
ethane;1,3,5-trifluoro-2-methoxy-4-methylbenzene
CID 168911616
bis(3,5-difluoro-2-methylphenyl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045586
CID 21097811
CID 21097811
(2,4-difluoro-6-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)alumane
CID 177045878
1-tert-butyl-3,5-difluoro-2-methoxybenzene
CID 59343854
[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 174065330
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
CID 87823545
CID 87823545

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The IUPAC name of (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane (CID 177045820) is (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane.
What is the SMILES notation for (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The canonical SMILES for (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane is COc1c(F)cc(F)cc1B(c1c(F)c(F)c(C)c(F)c1F)c1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The InChIKey is NCZCINPPIXZBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BF10O/c1-6-13(25)17(29)11(18(30)14(6)26)22(9-4-8(23)5-10(24)21(9)33-3)12-19(31)15(27)7(2)16(28)20(12)32/h4-5H,1-3H3.
What are the key properties of (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-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 (3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane is sourced from PubChem (CID 177045820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).