2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine

C11H16FN — CID 142989697

IUPAC2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine
SMILESC=C/C=C(\C=C)C1(F)CC1CCN
InChIInChI=1S/C11H16FN/c1-3-5-9(4-2)11(12)8-10(11)6-7-13/h3-5,10H,1-2,6-8,13H2/b9-5+
InChIKeyVKOJEWYLZTUNTL-WEVVVXLNSA-N
MW181.25 g/mol
LogP2.36
Rot. Bonds5

About 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine

2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine (PubChem CID 142989697) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine
PubChem CID142989697
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine
SMILESC=C/C=C(\C=C)C1(F)CC1CCN
InChIInChI=1S/C11H16FN/c1-3-5-9(4-2)11(12)8-10(11)6-7-13/h3-5,10H,1-2,6-8,13H2/b9-5+
InChIKeyVKOJEWYLZTUNTL-WEVVVXLNSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine?
The IUPAC name of 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine (CID 142989697) is 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine.
What is the SMILES notation for 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine?
The canonical SMILES for 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine is C=C/C=C(\C=C)C1(F)CC1CCN.
What is the InChIKey of 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine?
The InChIKey is VKOJEWYLZTUNTL-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H16FN/c1-3-5-9(4-2)11(12)8-10(11)6-7-13/h3-5,10H,1-2,6-8,13H2/b9-5+.
What are the key properties of 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine?
2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine has a molecular weight of 181.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropyl]ethanamine is sourced from PubChem (CID 142989697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).