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

C14H14FN3 — CID 107883313

IUPAC2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCNCc1ccn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H14FN3/c1-17-8-12-4-5-18(10-12)9-11-2-3-14(15)13(6-11)7-16/h2-6,10,17H,8-9H2,1H3
InChIKeyJSHHZIKUEPAQHS-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.27
Rot. Bonds4

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

2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 107883313) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID107883313
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCNCc1ccn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H14FN3/c1-17-8-12-4-5-18(10-12)9-11-2-3-14(15)13(6-11)7-16/h2-6,10,17H,8-9H2,1H3
InChIKeyJSHHZIKUEPAQHS-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319
2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883246
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66404693
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 66404758
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66403663
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883296
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
N-[[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 82920458
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 107881978
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile (CID 107883313) is 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile is CNCc1ccn(Cc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is JSHHZIKUEPAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-17-8-12-4-5-18(10-12)9-11-2-3-14(15)13(6-11)7-16/h2-6,10,17H,8-9H2,1H3.
What are the key properties of 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 243.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).