2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile

C14H14FN3 — CID 43159131

IUPAC2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1cc(F)ccc1-n1c(C)c(C)c(C#N)c1N
InChIInChI=1S/C14H14FN3/c1-8-6-11(15)4-5-13(8)18-10(3)9(2)12(7-16)14(18)17/h4-6H,17H2,1-3H3
InChIKeyCMVYPQXNJOKSPA-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.00
Rot. Bonds1

About 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 43159131) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID43159131
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1cc(F)ccc1-n1c(C)c(C)c(C#N)c1N
InChIInChI=1S/C14H14FN3/c1-8-6-11(15)4-5-13(8)18-10(3)9(2)12(7-16)14(18)17/h4-6H,17H2,1-3H3
InChIKeyCMVYPQXNJOKSPA-UHFFFAOYSA-N
XLogP3.00
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile (CID 43159131) is 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile is Cc1cc(F)ccc1-n1c(C)c(C)c(C#N)c1N.
What is the InChIKey of 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is CMVYPQXNJOKSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-8-6-11(15)4-5-13(8)18-10(3)9(2)12(7-16)14(18)17/h4-6H,17H2,1-3H3.
What are the key properties of 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 243.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 43159131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).