2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile

C16H18FN3 — CID 107883319

IUPAC2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)NCc1ccn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H18FN3/c1-12(2)19-9-14-5-6-20(11-14)10-13-3-4-16(17)15(7-13)8-18/h3-7,11-12,19H,9-10H2,1-2H3
InChIKeyGLJWWMUDSYHFBT-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.05
Rot. Bonds5

About 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile

2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 107883319) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID107883319
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCC(C)NCc1ccn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H18FN3/c1-12(2)19-9-14-5-6-20(11-14)10-13-3-4-16(17)15(7-13)8-18/h3-7,11-12,19H,9-10H2,1-2H3
InChIKeyGLJWWMUDSYHFBT-UHFFFAOYSA-N
XLogP3.05
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883313
2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 66404758
2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883246
N-[[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 114930907
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
CID 130535101
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66405757
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 107887854

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile (CID 107883319) is 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile is CC(C)NCc1ccn(Cc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is GLJWWMUDSYHFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-12(2)19-9-14-5-6-20(11-14)10-13-3-4-16(17)15(7-13)8-18/h3-7,11-12,19H,9-10H2,1-2H3.
What are the key properties of 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 271.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107883319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).