[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

C14H17BF2N2 — CID 102197591

IUPAC[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/C)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C14H17BF2N2/c1-8-6-10(3)18-13(8)12(5)14-9(2)7-11(4)19(14)15(16)17/h6-7H,1-5H3/b13-12-
InChIKeyRHJRTEKZVCUJNA-SEYXRHQNSA-N
MW262.11 g/mol
LogP4.03
Rot. Bonds2

About [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 102197591) has the molecular formula C14H17BF2N2 and a molecular weight of 262.11 g/mol. Its IUPAC name is [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID102197591
Molecular FormulaC14H17BF2N2
Molecular Weight262.11 g/mol
Exact Mass262.15
IUPAC Name[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/C)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C14H17BF2N2/c1-8-6-10(3)18-13(8)12(5)14-9(2)7-11(4)19(14)15(16)17/h6-7H,1-5H3/b13-12-
InChIKeyRHJRTEKZVCUJNA-SEYXRHQNSA-N
XLogP4.03
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 102197591) is [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CC1=CC(C)=N/C1=C(/C)c1c(C)cc(C)n1B(F)F.
What is the InChIKey of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is RHJRTEKZVCUJNA-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H17BF2N2/c1-8-6-10(3)18-13(8)12(5)14-9(2)7-11(4)19(14)15(16)17/h6-7H,1-5H3/b13-12-.
What are the key properties of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 262.11 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)ethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 102197591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).