(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine

C11H19FN2 — CID 130325526

IUPAC(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine
SMILESC=C/C(=C(/CC)NCF)C1CCCN1
InChIInChI=1S/C11H19FN2/c1-3-9(10(4-2)14-8-12)11-6-5-7-13-11/h3,11,13-14H,1,4-8H2,2H3/b10-9+
InChIKeyLHAPYQWAZPMWDN-MDZDMXLPSA-N
MW198.28 g/mol
LogP2.11
Rot. Bonds5

About (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine

(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine (PubChem CID 130325526) has the molecular formula C11H19FN2 and a molecular weight of 198.28 g/mol. Its IUPAC name is (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine
PubChem CID130325526
Molecular FormulaC11H19FN2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC Name(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine
SMILESC=C/C(=C(/CC)NCF)C1CCCN1
InChIInChI=1S/C11H19FN2/c1-3-9(10(4-2)14-8-12)11-6-5-7-13-11/h3,11,13-14H,1,4-8H2,2H3/b10-9+
InChIKeyLHAPYQWAZPMWDN-MDZDMXLPSA-N
XLogP2.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine?
The IUPAC name of (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine (CID 130325526) is (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine.
What is the SMILES notation for (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine?
The canonical SMILES for (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine is C=C/C(=C(/CC)NCF)C1CCCN1.
What is the InChIKey of (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine?
The InChIKey is LHAPYQWAZPMWDN-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H19FN2/c1-3-9(10(4-2)14-8-12)11-6-5-7-13-11/h3,11,13-14H,1,4-8H2,2H3/b10-9+.
What are the key properties of (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine?
(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine has a molecular weight of 198.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine is sourced from PubChem (CID 130325526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).