5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile

C16H18FN3 — CID 79604848

IUPAC5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
SMILESCCn1c(C)cc(CNc2ccc(F)c(C#N)c2)c1C
InChIInChI=1S/C16H18FN3/c1-4-20-11(2)7-14(12(20)3)10-19-15-5-6-16(17)13(8-15)9-18/h5-8,19H,4,10H2,1-3H3
InChIKeyOAGXDALZLZYFHO-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.75
Rot. Bonds4

About 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile

5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 79604848) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
PubChem CID79604848
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
SMILESCCn1c(C)cc(CNc2ccc(F)c(C#N)c2)c1C
InChIInChI=1S/C16H18FN3/c1-4-20-11(2)7-14(12(20)3)10-19-15-5-6-16(17)13(8-15)9-18/h5-8,19H,4,10H2,1-3H3
InChIKeyOAGXDALZLZYFHO-UHFFFAOYSA-N
XLogP3.75
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788614
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 79611429
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
4-[(dimethylamino)methyl]-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 79612301

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile (CID 79604848) is 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile is CCn1c(C)cc(CNc2ccc(F)c(C#N)c2)c1C.
What is the InChIKey of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is OAGXDALZLZYFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-4-20-11(2)7-14(12(20)3)10-19-15-5-6-16(17)13(8-15)9-18/h5-8,19H,4,10H2,1-3H3.
What are the key properties of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 271.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 79604848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).