3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine

C18H31FN2 — CID 143396134

IUPAC3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine
SMILESC/C=C\CC1(/C=C/F)CN(CC)C=C1C(CC)CCNC
InChIInChI=1S/C18H31FN2/c1-5-8-10-18(11-12-19)15-21(7-3)14-17(18)16(6-2)9-13-20-4/h5,8,11-12,14,16,20H,6-7,9-10,13,15H2,1-4H3/b8-5-,12-11+
InChIKeyWYJZXOGSIJXXKA-OUICKUJRSA-N
MW294.46 g/mol
LogP4.28
Rot. Bonds9

About 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine

3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine (PubChem CID 143396134) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine
PubChem CID143396134
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine
SMILESC/C=C\CC1(/C=C/F)CN(CC)C=C1C(CC)CCNC
InChIInChI=1S/C18H31FN2/c1-5-8-10-18(11-12-19)15-21(7-3)14-17(18)16(6-2)9-13-20-4/h5,8,11-12,14,16,20H,6-7,9-10,13,15H2,1-4H3/b8-5-,12-11+
InChIKeyWYJZXOGSIJXXKA-OUICKUJRSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine?
The IUPAC name of 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine (CID 143396134) is 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine.
What is the SMILES notation for 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine?
The canonical SMILES for 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine is C/C=C\CC1(/C=C/F)CN(CC)C=C1C(CC)CCNC.
What is the InChIKey of 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine?
The InChIKey is WYJZXOGSIJXXKA-OUICKUJRSA-N. The full InChI is InChI=1S/C18H31FN2/c1-5-8-10-18(11-12-19)15-21(7-3)14-17(18)16(6-2)9-13-20-4/h5,8,11-12,14,16,20H,6-7,9-10,13,15H2,1-4H3/b8-5-,12-11+.
What are the key properties of 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine?
3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine has a molecular weight of 294.46 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-but-2-enyl]-1-ethyl-3-[(E)-2-fluoroethenyl]-2H-pyrrol-4-yl]-N-methylpentan-1-amine is sourced from PubChem (CID 143396134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).