2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine

C16H20FN3 — CID 167216820

IUPAC2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine
SMILESCC1=C(F)C=CC(C2N=CC=C2C2C=CC(C)N2N)C1
InChIInChI=1S/C16H20FN3/c1-10-9-12(4-5-14(10)17)16-13(7-8-19-16)15-6-3-11(2)20(15)18/h3-8,11-12,15-16H,9,18H2,1-2H3
InChIKeyYFGMLXRPPUCZJF-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.69
Rot. Bonds2

About 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine

2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine (PubChem CID 167216820) has the molecular formula C16H20FN3 and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine.

Molecular Properties

Compound Name2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine
PubChem CID167216820
Molecular FormulaC16H20FN3
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine
SMILESCC1=C(F)C=CC(C2N=CC=C2C2C=CC(C)N2N)C1
InChIInChI=1S/C16H20FN3/c1-10-9-12(4-5-14(10)17)16-13(7-8-19-16)15-6-3-11(2)20(15)18/h3-8,11-12,15-16H,9,18H2,1-2H3
InChIKeyYFGMLXRPPUCZJF-UHFFFAOYSA-N
XLogP2.69
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine?
The IUPAC name of 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine (CID 167216820) is 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine.
What is the SMILES notation for 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine?
The canonical SMILES for 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine is CC1=C(F)C=CC(C2N=CC=C2C2C=CC(C)N2N)C1.
What is the InChIKey of 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine?
The InChIKey is YFGMLXRPPUCZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c1-10-9-12(4-5-14(10)17)16-13(7-8-19-16)15-6-3-11(2)20(15)18/h3-8,11-12,15-16H,9,18H2,1-2H3.
What are the key properties of 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine?
2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine has a molecular weight of 273.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2H-pyrrol-3-yl]-5-methyl-2,5-dihydropyrrol-1-amine is sourced from PubChem (CID 167216820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).