2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile

C16H11FN4 — CID 2768731

IUPAC2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile
SMILESCn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N
InChIInChI=1S/C16H11FN4/c1-21-9-3-6-15(21)16(11-20,7-8-18)13-4-2-5-14(17)12(13)10-19/h2-6,9H,7H2,1H3
InChIKeyRNHMWIDAMOXVLH-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.76
Rot. Bonds3

About 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile

2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile (PubChem CID 2768731) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile.

Molecular Properties

Compound Name2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile
PubChem CID2768731
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile
SMILESCn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N
InChIInChI=1S/C16H11FN4/c1-21-9-3-6-15(21)16(11-20,7-8-18)13-4-2-5-14(17)12(13)10-19/h2-6,9H,7H2,1H3
InChIKeyRNHMWIDAMOXVLH-UHFFFAOYSA-N
XLogP2.76
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+-)-Dimethindene
CID 21855
1-Methyl-1H-indole-3-carbonitrile
CID 2307681
Dimetindene, (R)-
CID 12963076
(+)-Dimethindene
CID 6604866
3-(3-Pyridin-2-yl-pyrrol-1-yl)-benzonitrile
CID 10332109
benzyl(methyl)[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 11806071
alpha-Phenyl-2-pyridineacetonitrile
CID 95510
2-(5-Fluoropyridin-2-yl)hexanenitrile (50)
CID 56840723
5-[2-fluoro-5-[(1R,2R,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 44427420
3-(2-(5-Methylpyridin-2-yl)ethynyl)-5-fluorobenzonitrile
CID 53249061
(2E)-2-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)prop-2-enenitrile
CID 5769294
6,10-Dimethyl-6,10-diazatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene
CID 9992499

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile?
The IUPAC name of 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile (CID 2768731) is 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile.
What is the SMILES notation for 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile?
The canonical SMILES for 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile is Cn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N.
What is the InChIKey of 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile?
The InChIKey is RNHMWIDAMOXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c1-21-9-3-6-15(21)16(11-20,7-8-18)13-4-2-5-14(17)12(13)10-19/h2-6,9H,7H2,1H3.
What are the key properties of 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile?
2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile has a molecular weight of 278.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-fluorophenyl)-2-(1-methylpyrrol-2-yl)butanedinitrile is sourced from PubChem (CID 2768731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).