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

C14H14FN3 — CID 66403489

IUPAC4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCNCc1cccn1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H14FN3/c1-17-9-13-3-2-6-18(13)10-12-7-11(8-16)4-5-14(12)15/h2-7,17H,9-10H2,1H3
InChIKeyPGWXFZYCZSNAFR-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.27
Rot. Bonds4

About 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile

4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 66403489) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID66403489
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCNCc1cccn1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H14FN3/c1-17-9-13-3-2-6-18(13)10-12-7-11(8-16)4-5-14(12)15/h2-7,17H,9-10H2,1H3
InChIKeyPGWXFZYCZSNAFR-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

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Related Compounds

3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 114346651
4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 66402493
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402923
4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79099324
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile
CID 114935754
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
CID 79107968
5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883296
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile (CID 66403489) is 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile is CNCc1cccn1Cc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is PGWXFZYCZSNAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-17-9-13-3-2-6-18(13)10-12-7-11(8-16)4-5-14(12)15/h2-7,17H,9-10H2,1H3.
What are the key properties of 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-3-[[2-(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 4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66403489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).