4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline

C23H28BF2N3 — CID 45272118

IUPAC4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline
SMILESCCC1=C(C)/C(=C(\c2ccc(N)cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
InChIInChI=1S/C23H28BF2N3/c1-7-19-13(3)22(28-15(19)5)21(17-9-11-18(27)12-10-17)23-14(4)20(8-2)16(6)29(23)24(25)26/h9-12H,7-8,27H2,1-6H3/b22-21-
InChIKeyRRNQCWWQYMBEDB-DQRAZIAOSA-N
MW395.31 g/mol
LogP5.98
Rot. Bonds5

About 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline

4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline (PubChem CID 45272118) has the molecular formula C23H28BF2N3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline.

Molecular Properties

Compound Name4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline
PubChem CID45272118
Molecular FormulaC23H28BF2N3
Molecular Weight395.31 g/mol
Exact Mass395.23
IUPAC Name4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline
SMILESCCC1=C(C)/C(=C(\c2ccc(N)cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
InChIInChI=1S/C23H28BF2N3/c1-7-19-13(3)22(28-15(19)5)21(17-9-11-18(27)12-10-17)23-14(4)20(8-2)16(6)29(23)24(25)26/h9-12H,7-8,27H2,1-6H3/b22-21-
InChIKeyRRNQCWWQYMBEDB-DQRAZIAOSA-N
XLogP5.98
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline?
The IUPAC name of 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline (CID 45272118) is 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline.
What is the SMILES notation for 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline?
The canonical SMILES for 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline is CCC1=C(C)/C(=C(\c2ccc(N)cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C.
What is the InChIKey of 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline?
The InChIKey is RRNQCWWQYMBEDB-DQRAZIAOSA-N. The full InChI is InChI=1S/C23H28BF2N3/c1-7-19-13(3)22(28-15(19)5)21(17-9-11-18(27)12-10-17)23-14(4)20(8-2)16(6)29(23)24(25)26/h9-12H,7-8,27H2,1-6H3/b22-21-.
What are the key properties of 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline?
4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline has a molecular weight of 395.31 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline is sourced from PubChem (CID 45272118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).