bis[3,5-bis(trifluoromethyl)phenyl]-methylborane

C17H9BF12 — CID 142545370

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-methylborane
SMILESCB(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9BF12/c1-18(12-4-8(14(19,20)21)2-9(5-12)15(22,23)24)13-6-10(16(25,26)27)3-11(7-13)17(28,29)30/h2-7H,1H3
InChIKeyIJJJOIVMCZHUJC-UHFFFAOYSA-N
MW452.05 g/mol
LogP6.00
Rot. Bonds2

About bis[3,5-bis(trifluoromethyl)phenyl]-methylborane

bis[3,5-bis(trifluoromethyl)phenyl]-methylborane (PubChem CID 142545370) has the molecular formula C17H9BF12 and a molecular weight of 452.05 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-methylborane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-methylborane
PubChem CID142545370
Molecular FormulaC17H9BF12
Molecular Weight452.05 g/mol
Exact Mass452.06
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-methylborane
SMILESCB(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9BF12/c1-18(12-4-8(14(19,20)21)2-9(5-12)15(22,23)24)13-6-10(16(25,26)27)3-11(7-13)17(28,29)30/h2-7H,1H3
InChIKeyIJJJOIVMCZHUJC-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.05
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
CID 163462437
bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 142545368
[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
CID 141210356
[3,5-bis(trifluoromethyl)phenyl]boronic acid;triethylsilane
CID 175349856
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 163299178
bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane
CID 142515292
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
bis[3,5-bis(trifluoromethyl)phenyl]-dimethylstannane
CID 171930237
[3,5-bis(trifluoromethyl)phenyl]-trimethylstannane
CID 14523014
N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
CID 142229144
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
CID 87457276
CID 87457276

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-methylborane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-methylborane (CID 142545370) is bis[3,5-bis(trifluoromethyl)phenyl]-methylborane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-methylborane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-methylborane is CB(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-methylborane?
The InChIKey is IJJJOIVMCZHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BF12/c1-18(12-4-8(14(19,20)21)2-9(5-12)15(22,23)24)13-6-10(16(25,26)27)3-11(7-13)17(28,29)30/h2-7H,1H3.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-methylborane?
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane has a molecular weight of 452.05 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-methylborane is sourced from PubChem (CID 142545370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).