4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile

C13H11BrFN3 — CID 103202495

IUPAC4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccc(Br)cc2F)cc1C#N
InChIInChI=1S/C13H11BrFN3/c1-18-8-9(4-11(18)6-16)7-17-13-3-2-10(14)5-12(13)15/h2-5,8,17H,7H2,1H3
InChIKeyGKXWAUXCOJLZJM-UHFFFAOYSA-N
MW308.15 g/mol
LogP3.41
Rot. Bonds3

About 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202495) has the molecular formula C13H11BrFN3 and a molecular weight of 308.15 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202495
Molecular FormulaC13H11BrFN3
Molecular Weight308.15 g/mol
Exact Mass307.01
IUPAC Name4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccc(Br)cc2F)cc1C#N
InChIInChI=1S/C13H11BrFN3/c1-18-8-9(4-11(18)6-16)7-17-13-3-2-10(14)5-12(13)15/h2-5,8,17H,7H2,1H3
InChIKeyGKXWAUXCOJLZJM-UHFFFAOYSA-N
XLogP3.41
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203078
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202488
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202815
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
4-bromo-2-fluoro-N-(furan-3-ylmethyl)aniline
CID 63203814

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202495) is 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNc2ccc(Br)cc2F)cc1C#N.
What is the InChIKey of 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is GKXWAUXCOJLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3/c1-18-8-9(4-11(18)6-16)7-17-13-3-2-10(14)5-12(13)15/h2-5,8,17H,7H2,1H3.
What are the key properties of 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 308.15 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).