5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole

C16H20FN — CID 134390099

IUPAC5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole
SMILESC=CC1=NCC(CCCC2=CCC(C)C=C2F)=C1
InChIInChI=1S/C16H20FN/c1-3-15-10-13(11-18-15)5-4-6-14-8-7-12(2)9-16(14)17/h3,8-10,12H,1,4-7,11H2,2H3
InChIKeyWGILNVKLIHWFHA-UHFFFAOYSA-N
MW245.34 g/mol
LogP4.54
Rot. Bonds5

About 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole

5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole (PubChem CID 134390099) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole.

Molecular Properties

Compound Name5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole
PubChem CID134390099
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC Name5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole
SMILESC=CC1=NCC(CCCC2=CCC(C)C=C2F)=C1
InChIInChI=1S/C16H20FN/c1-3-15-10-13(11-18-15)5-4-6-14-8-7-12(2)9-16(14)17/h3,8-10,12H,1,4-7,11H2,2H3
InChIKeyWGILNVKLIHWFHA-UHFFFAOYSA-N
XLogP4.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole?
The IUPAC name of 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole (CID 134390099) is 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole.
What is the SMILES notation for 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole?
The canonical SMILES for 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole is C=CC1=NCC(CCCC2=CCC(C)C=C2F)=C1.
What is the InChIKey of 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole?
The InChIKey is WGILNVKLIHWFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN/c1-3-15-10-13(11-18-15)5-4-6-14-8-7-12(2)9-16(14)17/h3,8-10,12H,1,4-7,11H2,2H3.
What are the key properties of 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole?
5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole has a molecular weight of 245.34 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole is sourced from PubChem (CID 134390099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).