bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane

C20H10BF12N — CID 142515292

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane
SMILESFC(F)(F)c1cc(B(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H10BF12N/c22-17(23,24)11-5-12(18(25,26)27)8-15(7-11)21(34-3-1-2-4-34)16-9-13(19(28,29)30)6-14(10-16)20(31,32)33/h1-10H
InChIKeyWKKJGWDAILZIOU-UHFFFAOYSA-N
MW503.10 g/mol
LogP6.22
Rot. Bonds3

About bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane

bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane (PubChem CID 142515292) has the molecular formula C20H10BF12N and a molecular weight of 503.10 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane
PubChem CID142515292
Molecular FormulaC20H10BF12N
Molecular Weight503.10 g/mol
Exact Mass503.07
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane
SMILESFC(F)(F)c1cc(B(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H10BF12N/c22-17(23,24)11-5-12(18(25,26)27)8-15(7-11)21(34-3-1-2-4-34)16-9-13(19(28,29)30)6-14(10-16)20(31,32)33/h1-10H
InChIKeyWKKJGWDAILZIOU-UHFFFAOYSA-N
XLogP6.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.10
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
CID 163462437
bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 142545368
fluoro-bis[3-(trifluoromethyl)phenyl]borane
CID 71345688
CID 87457276
CID 87457276
CID 10890130
CID 10890130
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
CID 141210356
[3,5-bis(trifluoromethyl)phenyl]boronic acid;triethylsilane
CID 175349856
[3-(trifluoromethyl)phenyl]boronic acid
CID 160780099
2-pyrrol-1-yl-4-(trifluoromethyl)aniline
CID 131515735
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 163299178

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane (CID 142515292) is bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane is FC(F)(F)c1cc(B(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cccc2)cc(C(F)(F)F)c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane?
The InChIKey is WKKJGWDAILZIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BF12N/c22-17(23,24)11-5-12(18(25,26)27)8-15(7-11)21(34-3-1-2-4-34)16-9-13(19(28,29)30)6-14(10-16)20(31,32)33/h1-10H.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane?
bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane has a molecular weight of 503.10 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane is sourced from PubChem (CID 142515292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).