1H-pyrrole;tris(2,3,6-trifluorophenyl) borate

C22H11BF9NO3 — CID 172826277

IUPAC1H-pyrrole;tris(2,3,6-trifluorophenyl) borate
SMILESFc1ccc(F)c(OB(Oc2c(F)ccc(F)c2F)Oc2c(F)ccc(F)c2F)c1F.c1cc[nH]c1
InChIInChI=1S/C18H6BF9O3.C4H5N/c20-7-1-4-10(23)16(13(7)26)29-19(30-17-11(24)5-2-8(21)14(17)27)31-18-12(25)6-3-9(22)15(18)28;1-2-4-5-3-1/h1-6H;1-5H
InChIKeyUXERDSOLJIJOBP-UHFFFAOYSA-N
MW519.13 g/mol
LogP6.47
Rot. Bonds6

About 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate

1H-pyrrole;tris(2,3,6-trifluorophenyl) borate (PubChem CID 172826277) has the molecular formula C22H11BF9NO3 and a molecular weight of 519.13 g/mol. Its IUPAC name is 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate.

Molecular Properties

Compound Name1H-pyrrole;tris(2,3,6-trifluorophenyl) borate
PubChem CID172826277
Molecular FormulaC22H11BF9NO3
Molecular Weight519.13 g/mol
Exact Mass519.07
IUPAC Name1H-pyrrole;tris(2,3,6-trifluorophenyl) borate
SMILESFc1ccc(F)c(OB(Oc2c(F)ccc(F)c2F)Oc2c(F)ccc(F)c2F)c1F.c1cc[nH]c1
InChIInChI=1S/C18H6BF9O3.C4H5N/c20-7-1-4-10(23)16(13(7)26)29-19(30-17-11(24)5-2-8(21)14(17)27)31-18-12(25)6-3-9(22)15(18)28;1-2-4-5-3-1/h1-6H;1-5H
InChIKeyUXERDSOLJIJOBP-UHFFFAOYSA-N
XLogP6.47
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.13
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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(4,5,6,7-tetrafluoronaphthalen-1-yl)-(2,3,6-trifluorophenoxy)borinic acid
CID 141042463
1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate
CID 162540974
2-ethoxy-3,4-difluoroaniline
CID 22118017
(3,6-difluoro-2-methoxyphenyl) dihydroxy borate
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3,4-difluoro-2-phenylmethoxyaniline
CID 62532181
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate
CID 152520108
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CID 63933644

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate?
The IUPAC name of 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate (CID 172826277) is 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate.
What is the SMILES notation for 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate?
The canonical SMILES for 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate is Fc1ccc(F)c(OB(Oc2c(F)ccc(F)c2F)Oc2c(F)ccc(F)c2F)c1F.c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate?
The InChIKey is UXERDSOLJIJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6BF9O3.C4H5N/c20-7-1-4-10(23)16(13(7)26)29-19(30-17-11(24)5-2-8(21)14(17)27)31-18-12(25)6-3-9(22)15(18)28;1-2-4-5-3-1/h1-6H;1-5H.
What are the key properties of 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate?
1H-pyrrole;tris(2,3,6-trifluorophenyl) borate has a molecular weight of 519.13 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole;tris(2,3,6-trifluorophenyl) borate is sourced from PubChem (CID 172826277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).