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

C19H19BF2N2O — CID 136851645

IUPAC4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol
SMILESCC1=CC(C)=N/C1=C(/c1ccc(O)cc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C19H19BF2N2O/c1-11-9-13(3)23-18(11)17(15-5-7-16(25)8-6-15)19-12(2)10-14(4)24(19)20(21)22/h5-10,25H,1-4H3/b18-17-
InChIKeyXOHWPKJWCVPDLX-ZCXUNETKSA-N
MW340.18 g/mol
LogP4.76
Rot. Bonds3

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

4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol (PubChem CID 136851645) has the molecular formula C19H19BF2N2O and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol
PubChem CID136851645
Molecular FormulaC19H19BF2N2O
Molecular Weight340.18 g/mol
Exact Mass340.16
IUPAC Name4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol
SMILESCC1=CC(C)=N/C1=C(/c1ccc(O)cc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C19H19BF2N2O/c1-11-9-13(3)23-18(11)17(15-5-7-16(25)8-6-15)19-12(2)10-14(4)24(19)20(21)22/h5-10,25H,1-4H3/b18-17-
InChIKeyXOHWPKJWCVPDLX-ZCXUNETKSA-N
XLogP4.76
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol?
The IUPAC name of 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol (CID 136851645) is 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol.
What is the SMILES notation for 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol?
The canonical SMILES for 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol is CC1=CC(C)=N/C1=C(/c1ccc(O)cc1)c1c(C)cc(C)n1B(F)F.
What is the InChIKey of 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol?
The InChIKey is XOHWPKJWCVPDLX-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H19BF2N2O/c1-11-9-13(3)23-18(11)17(15-5-7-16(25)8-6-15)19-12(2)10-14(4)24(19)20(21)22/h5-10,25H,1-4H3/b18-17-.
What are the key properties of 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol?
4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol has a molecular weight of 340.18 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]phenol is sourced from PubChem (CID 136851645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).