1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole

C30H40FN3 — CID 171097591

IUPAC1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole
SMILESC=C/C=C(\C=C)CNC(=C)C1CCCN1C.C=CCC1=NCC=C1.Fc1ccccc1C1CC1
InChIInChI=1S/C14H22N2.C9H9F.C7H9N/c1-5-8-13(6-2)11-15-12(3)14-9-7-10-16(14)4;10-9-4-2-1-3-8(9)7-5-6-7;1-2-4-7-5-3-6-8-7/h5-6,8,14-15H,1-3,7,9-11H2,4H3;1-4,7H,5-6H2;2-3,5H,1,4,6H2/b13-8+;;
InChIKeyFVCYLBYLUNUQML-LIYVDSPJSA-N
MW461.67 g/mol
LogP6.76
Rot. Bonds9

About 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole

1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole (PubChem CID 171097591) has the molecular formula C30H40FN3 and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole.

Molecular Properties

Compound Name1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole
PubChem CID171097591
Molecular FormulaC30H40FN3
Molecular Weight461.67 g/mol
Exact Mass461.32
IUPAC Name1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole
SMILESC=C/C=C(\C=C)CNC(=C)C1CCCN1C.C=CCC1=NCC=C1.Fc1ccccc1C1CC1
InChIInChI=1S/C14H22N2.C9H9F.C7H9N/c1-5-8-13(6-2)11-15-12(3)14-9-7-10-16(14)4;10-9-4-2-1-3-8(9)7-5-6-7;1-2-4-7-5-3-6-8-7/h5-6,8,14-15H,1-3,7,9-11H2,4H3;1-4,7H,5-6H2;2-3,5H,1,4,6H2/b13-8+;;
InChIKeyFVCYLBYLUNUQML-LIYVDSPJSA-N
XLogP6.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole?
The IUPAC name of 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole (CID 171097591) is 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole.
What is the SMILES notation for 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole?
The canonical SMILES for 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole is C=C/C=C(\C=C)CNC(=C)C1CCCN1C.C=CCC1=NCC=C1.Fc1ccccc1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole?
The InChIKey is FVCYLBYLUNUQML-LIYVDSPJSA-N. The full InChI is InChI=1S/C14H22N2.C9H9F.C7H9N/c1-5-8-13(6-2)11-15-12(3)14-9-7-10-16(14)4;10-9-4-2-1-3-8(9)7-5-6-7;1-2-4-7-5-3-6-8-7/h5-6,8,14-15H,1-3,7,9-11H2,4H3;1-4,7H,5-6H2;2-3,5H,1,4,6H2/b13-8+;;.
What are the key properties of 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole?
1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole has a molecular weight of 461.67 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-fluorobenzene;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;5-prop-2-enyl-2H-pyrrole is sourced from PubChem (CID 171097591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).