N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine

C13H16FN — CID 115751651

IUPACN-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine
SMILESC=CC(C)NC/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H16FN/c1-3-11(2)15-10-4-5-12-6-8-13(14)9-7-12/h3-9,11,15H,1,10H2,2H3/b5-4+
InChIKeyFHQPWRLQIBYKJH-SNAWJCMRSA-N
MW205.28 g/mol
LogP3.00
Rot. Bonds5

About N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine

N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine (PubChem CID 115751651) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine
PubChem CID115751651
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC NameN-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine
SMILESC=CC(C)NC/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H16FN/c1-3-11(2)15-10-4-5-12-6-8-13(14)9-7-12/h3-9,11,15H,1,10H2,2H3/b5-4+
InChIKeyFHQPWRLQIBYKJH-SNAWJCMRSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine?
The IUPAC name of N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine (CID 115751651) is N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine.
What is the SMILES notation for N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine?
The canonical SMILES for N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine is C=CC(C)NC/C=C/c1ccc(F)cc1.
What is the InChIKey of N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine?
The InChIKey is FHQPWRLQIBYKJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16FN/c1-3-11(2)15-10-4-5-12-6-8-13(14)9-7-12/h3-9,11,15H,1,10H2,2H3/b5-4+.
What are the key properties of N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine?
N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine has a molecular weight of 205.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-fluorophenyl)prop-2-enyl]but-3-en-2-amine is sourced from PubChem (CID 115751651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).