5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole

C16H16FN — CID 144654626

IUPAC5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole
SMILESC=C/C(C)=C\c1cc(-c2ccc(F)cc2)[nH]c1C
InChIInChI=1S/C16H16FN/c1-4-11(2)9-14-10-16(18-12(14)3)13-5-7-15(17)8-6-13/h4-10,18H,1H2,2-3H3/b11-9-
InChIKeyDFFSIHGVWBQNAE-LUAWRHEFSA-N
MW241.31 g/mol
LogP4.72
Rot. Bonds3

About 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole

5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole (PubChem CID 144654626) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole
PubChem CID144654626
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole
SMILESC=C/C(C)=C\c1cc(-c2ccc(F)cc2)[nH]c1C
InChIInChI=1S/C16H16FN/c1-4-11(2)9-14-10-16(18-12(14)3)13-5-7-15(17)8-6-13/h4-10,18H,1H2,2-3H3/b11-9-
InChIKeyDFFSIHGVWBQNAE-LUAWRHEFSA-N
XLogP4.72
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-5-(4-fluorophenyl)-1H-pyrrole
CID 167028653
N-benzyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 22518262
2-(4-fluorophenyl)-6,7-dimethyl-1H-indole
CID 131886920
(2Z)-2-(fluoromethylidene)-5-(4-fluorophenyl)-3-methylidene-1H-pyrrole;molecular hydrogen
CID 172606692
3,5-dimethyl-2-[(1Z)-2-methylbuta-1,3-dienyl]thiophene
CID 142079801
6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 82519690
5-(4-bromophenyl)-2,3-dimethyl-1H-pyrrole
CID 141116599
5-(4-fluorophenyl)-1H-pyrrol-2-amine
CID 117223095
[2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methanol
CID 116828773
5-(4-fluorophenyl)-2-methyl-N-(2-methylcyclohexyl)-1H-pyrrole-3-carboxamide
CID 22518253
7-fluoro-5-methyl-2-(4-methylphenyl)-1H-indole
CID 156815950
6-(4-fluorophenyl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one
CID 82519671

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole (CID 144654626) is 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole is C=C/C(C)=C\c1cc(-c2ccc(F)cc2)[nH]c1C.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole?
The InChIKey is DFFSIHGVWBQNAE-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H16FN/c1-4-11(2)9-14-10-16(18-12(14)3)13-5-7-15(17)8-6-13/h4-10,18H,1H2,2-3H3/b11-9-.
What are the key properties of 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole?
5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole has a molecular weight of 241.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyrrole is sourced from PubChem (CID 144654626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).