1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine

C18H25FN2 — CID 174319044

IUPAC1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
SMILESC=CC1C(CC)=C(C2=CCC(CNC)C=C2)NC1/C=C/F
InChIInChI=1S/C18H25FN2/c1-4-15-16(5-2)18(21-17(15)10-11-19)14-8-6-13(7-9-14)12-20-3/h4,6,8-11,13,15,17,20-21H,1,5,7,12H2,2-3H3/b11-10+
InChIKeyZDUMNRJSSZALEY-ZHACJKMWSA-N
MW288.41 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine

1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine (PubChem CID 174319044) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
PubChem CID174319044
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
SMILESC=CC1C(CC)=C(C2=CCC(CNC)C=C2)NC1/C=C/F
InChIInChI=1S/C18H25FN2/c1-4-15-16(5-2)18(21-17(15)10-11-19)14-8-6-13(7-9-14)12-20-3/h4,6,8-11,13,15,17,20-21H,1,5,7,12H2,2-3H3/b11-10+
InChIKeyZDUMNRJSSZALEY-ZHACJKMWSA-N
XLogP3.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine (CID 174319044) is 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine is C=CC1C(CC)=C(C2=CCC(CNC)C=C2)NC1/C=C/F.
What is the InChIKey of 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The InChIKey is ZDUMNRJSSZALEY-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H25FN2/c1-4-15-16(5-2)18(21-17(15)10-11-19)14-8-6-13(7-9-14)12-20-3/h4,6,8-11,13,15,17,20-21H,1,5,7,12H2,2-3H3/b11-10+.
What are the key properties of 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine has a molecular weight of 288.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 174319044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).