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

C15H18FN — CID 170067974

IUPAC5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole
SMILESC=C(C1=CC=C(F)CC1)C1=NCC(CCC)=C1
InChIInChI=1S/C15H18FN/c1-3-4-12-9-15(17-10-12)11(2)13-5-7-14(16)8-6-13/h5,7,9H,2-4,6,8,10H2,1H3
InChIKeyKAISDXWXCWUGCL-UHFFFAOYSA-N
MW231.31 g/mol
LogP4.30
Rot. Bonds4

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

5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole (PubChem CID 170067974) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole.

Molecular Properties

Compound Name5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole
PubChem CID170067974
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole
SMILESC=C(C1=CC=C(F)CC1)C1=NCC(CCC)=C1
InChIInChI=1S/C15H18FN/c1-3-4-12-9-15(17-10-12)11(2)13-5-7-14(16)8-6-13/h5,7,9H,2-4,6,8,10H2,1H3
InChIKeyKAISDXWXCWUGCL-UHFFFAOYSA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
The IUPAC name of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole (CID 170067974) is 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole.
What is the SMILES notation for 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
The canonical SMILES for 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole is C=C(C1=CC=C(F)CC1)C1=NCC(CCC)=C1.
What is the InChIKey of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
The InChIKey is KAISDXWXCWUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN/c1-3-4-12-9-15(17-10-12)11(2)13-5-7-14(16)8-6-13/h5,7,9H,2-4,6,8,10H2,1H3.
What are the key properties of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole has a molecular weight of 231.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole is sourced from PubChem (CID 170067974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).