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

C19H8BF9O — CID 177045558

IUPAC(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane
SMILESCOc1c(F)cc(F)c(B(c2cc(F)cc(F)c2F)c2cc(F)cc(F)c2F)c1F
InChIInChI=1S/C19H8BF9O/c1-30-19-14(26)6-11(23)15(18(19)29)20(9-2-7(21)4-12(24)16(9)27)10-3-8(22)5-13(25)17(10)28/h2-6H,1H3
InChIKeyJJZVUQTWKFMTOR-UHFFFAOYSA-N
MW434.07 g/mol
LogP3.46
Rot. Bonds4

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

(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane (PubChem CID 177045558) has the molecular formula C19H8BF9O and a molecular weight of 434.07 g/mol. Its IUPAC name is (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane.

Molecular Properties

Compound Name(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane
PubChem CID177045558
Molecular FormulaC19H8BF9O
Molecular Weight434.07 g/mol
Exact Mass434.05
IUPAC Name(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane
SMILESCOc1c(F)cc(F)c(B(c2cc(F)cc(F)c2F)c2cc(F)cc(F)c2F)c1F
InChIInChI=1S/C19H8BF9O/c1-30-19-14(26)6-11(23)15(18(19)29)20(9-2-7(21)4-12(24)16(9)27)10-3-8(22)5-13(25)17(10)28/h2-6H,1H3
InChIKeyJJZVUQTWKFMTOR-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.07
LogP ≤ 53.46
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
(3,5-difluoro-2-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 177045820
(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
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045857
bis(3,5-difluoro-2-methylphenyl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045586
CID 21097811
CID 21097811
2-(2,3,5-trifluoro-6-methoxyphenyl)propan-2-amine
CID 117311862
1,3,5-trifluoro-2-(fluoromethoxy)-4-methoxybenzene
CID 131191321
1-tert-butyl-3,5-difluoro-2-methoxybenzene
CID 59343854
1,3-difluoro-5-iodo-2,4-dimethoxybenzene
CID 50998225
bis(2,3,4-trifluorophenoxy)-(2,3,5-trifluorophenyl)borane
CID 141042886

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane?
The IUPAC name of (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane (CID 177045558) is (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane.
What is the SMILES notation for (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane?
The canonical SMILES for (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane is COc1c(F)cc(F)c(B(c2cc(F)cc(F)c2F)c2cc(F)cc(F)c2F)c1F.
What is the InChIKey of (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane?
The InChIKey is JJZVUQTWKFMTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8BF9O/c1-30-19-14(26)6-11(23)15(18(19)29)20(9-2-7(21)4-12(24)16(9)27)10-3-8(22)5-13(25)17(10)28/h2-6H,1H3.
What are the key properties of (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane?
(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane has a molecular weight of 434.07 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane is sourced from PubChem (CID 177045558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).