5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile

C14H14FN3 — CID 66416360

IUPAC5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
SMILESCCn1ccc(CNc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H14FN3/c1-2-18-6-5-11(10-18)9-17-13-3-4-14(15)12(7-13)8-16/h3-7,10,17H,2,9H2,1H3
InChIKeyJUCABYFOJJERSL-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.13
Rot. Bonds4

About 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile

5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 66416360) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
PubChem CID66416360
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
SMILESCCn1ccc(CNc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H14FN3/c1-2-18-6-5-11(10-18)9-17-13-3-4-14(15)12(7-13)8-16/h3-7,10,17H,2,9H2,1H3
InChIKeyJUCABYFOJJERSL-UHFFFAOYSA-N
XLogP3.13
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 66400274
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883313
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile
CID 66397556
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile (CID 66416360) is 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile is CCn1ccc(CNc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is JUCABYFOJJERSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-2-18-6-5-11(10-18)9-17-13-3-4-14(15)12(7-13)8-16/h3-7,10,17H,2,9H2,1H3.
What are the key properties of 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile?
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 243.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 66416360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).