bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane

C21H14BF11O — CID 177045916

IUPACbis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane
SMILESCOc1c(F)cc(F)c(F)c1B(C1=C(F)C(F)C(C)(F)C=C1F)C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/C21H14BF11O/c1-20(32)5-9(25)11(15(28)18(20)30)22(12-10(26)6-21(2,33)19(31)16(12)29)13-14(27)7(23)4-8(24)17(13)34-3/h4-6,18-19H,1-3H3
InChIKeyKKHIDUGQSUAHLN-UHFFFAOYSA-N
MW502.13 g/mol
LogP6.21
Rot. Bonds4

About bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane

bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane (PubChem CID 177045916) has the molecular formula C21H14BF11O and a molecular weight of 502.13 g/mol. Its IUPAC name is bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane.

Molecular Properties

Compound Namebis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane
PubChem CID177045916
Molecular FormulaC21H14BF11O
Molecular Weight502.13 g/mol
Exact Mass502.10
IUPAC Namebis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane
SMILESCOc1c(F)cc(F)c(F)c1B(C1=C(F)C(F)C(C)(F)C=C1F)C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/C21H14BF11O/c1-20(32)5-9(25)11(15(28)18(20)30)22(12-10(26)6-21(2,33)19(31)16(12)29)13-14(27)7(23)4-8(24)17(13)34-3/h4-6,18-19H,1-3H3
InChIKeyKKHIDUGQSUAHLN-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.13
LogP ≤ 56.21
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

bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045867
CID 87823824
CID 87823824
CID 87823827
CID 87823827
(2,4,6-trifluoro-3-methoxyphenyl)-bis(2,3,5-trifluorophenyl)borane
CID 177045558
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
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
2-(2,3,5-trifluoro-6-methoxyphenyl)propan-2-amine
CID 117311862
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
CID 131380731
1,3,5-trifluoro-2-(fluoromethoxy)-4-methoxybenzene
CID 131191321
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane?
The IUPAC name of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane (CID 177045916) is bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane.
What is the SMILES notation for bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane?
The canonical SMILES for bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane is COc1c(F)cc(F)c(F)c1B(C1=C(F)C(F)C(C)(F)C=C1F)C1=C(F)C(F)C(C)(F)C=C1F.
What is the InChIKey of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane?
The InChIKey is KKHIDUGQSUAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BF11O/c1-20(32)5-9(25)11(15(28)18(20)30)22(12-10(26)6-21(2,33)19(31)16(12)29)13-14(27)7(23)4-8(24)17(13)34-3/h4-6,18-19H,1-3H3.
What are the key properties of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane?
bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane has a molecular weight of 502.13 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane is sourced from PubChem (CID 177045916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).