1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one

C20H23BF2N3O+ — CID 176869595

IUPAC1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc(/C=C2/C=CC(c3ccc[nH]3)=[N+]2B(F)F)n1C
InChIInChI=1S/C20H22BF2N3O/c1-14(2)20(27)11-9-15-6-7-16(25(15)3)13-17-8-10-19(26(17)21(22)23)18-5-4-12-24-18/h4-8,10,12-14H,9,11H2,1-3H3/p+1/b17-13-
InChIKeyOEEYPBYBJUHTLU-LGMDPLHJSA-O
MW370.23 g/mol
LogP3.85
Rot. Bonds7

About 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one

1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one (PubChem CID 176869595) has the molecular formula C20H23BF2N3O+ and a molecular weight of 370.23 g/mol. Its IUPAC name is 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one
PubChem CID176869595
Molecular FormulaC20H23BF2N3O+
Molecular Weight370.23 g/mol
Exact Mass370.19
IUPAC Name1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc(/C=C2/C=CC(c3ccc[nH]3)=[N+]2B(F)F)n1C
InChIInChI=1S/C20H22BF2N3O/c1-14(2)20(27)11-9-15-6-7-16(25(15)3)13-17-8-10-19(26(17)21(22)23)18-5-4-12-24-18/h4-8,10,12-14H,9,11H2,1-3H3/p+1/b17-13-
InChIKeyOEEYPBYBJUHTLU-LGMDPLHJSA-O
XLogP3.85
TPSA40.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15410449
4-(1H-Pyrrol-2-yl)-2-butanone
CID 11217288
3-(1H-pyrrol-2-yl)cyclopentan-1-one
CID 55288506
4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one
CID 57013892
2,2-difluoro-4-propan-2-yl-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 89865989
1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one
CID 90991798
4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one
CID 91410689
methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate
CID 136596549
3-[2,2-difluoro-10-methyl-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoic acid
CID 140778558
1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2lambda4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one
CID 160888441
difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane
CID 164806332
3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanal
CID 173781372

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one?
The IUPAC name of 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one (CID 176869595) is 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one?
The canonical SMILES for 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one is CC(C)C(=O)CCc1ccc(/C=C2/C=CC(c3ccc[nH]3)=[N+]2B(F)F)n1C.
What is the InChIKey of 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one?
The InChIKey is OEEYPBYBJUHTLU-LGMDPLHJSA-O. The full InChI is InChI=1S/C20H22BF2N3O/c1-14(2)20(27)11-9-15-6-7-16(25(15)3)13-17-8-10-19(26(17)21(22)23)18-5-4-12-24-18/h4-8,10,12-14H,9,11H2,1-3H3/p+1/b17-13-.
What are the key properties of 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one?
1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one has a molecular weight of 370.23 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-1-methylpyrrol-2-yl]-4-methylpentan-3-one is sourced from PubChem (CID 176869595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).