2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine

C16H23FN2 — CID 144916289

IUPAC2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine
SMILESC=C/C=C(\C=C)N(CCC)c1ccccc1F.CN
InChIInChI=1S/C15H18FN.CH5N/c1-4-9-13(6-3)17(12-5-2)15-11-8-7-10-14(15)16;1-2/h4,6-11H,1,3,5,12H2,2H3;2H2,1H3/b13-9+;
InChIKeyYRZGBJKKJOSMGI-KJEVSKRMSA-N
MW262.37 g/mol
LogP3.87
Rot. Bonds6

About 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine

2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine (PubChem CID 144916289) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine.

Molecular Properties

Compound Name2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine
PubChem CID144916289
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine
SMILESC=C/C=C(\C=C)N(CCC)c1ccccc1F.CN
InChIInChI=1S/C15H18FN.CH5N/c1-4-9-13(6-3)17(12-5-2)15-11-8-7-10-14(15)16;1-2/h4,6-11H,1,3,5,12H2,2H3;2H2,1H3/b13-9+;
InChIKeyYRZGBJKKJOSMGI-KJEVSKRMSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine?
The IUPAC name of 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine (CID 144916289) is 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine.
What is the SMILES notation for 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine?
The canonical SMILES for 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine is C=C/C=C(\C=C)N(CCC)c1ccccc1F.CN.
What is the InChIKey of 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine?
The InChIKey is YRZGBJKKJOSMGI-KJEVSKRMSA-N. The full InChI is InChI=1S/C15H18FN.CH5N/c1-4-9-13(6-3)17(12-5-2)15-11-8-7-10-14(15)16;1-2/h4,6-11H,1,3,5,12H2,2H3;2H2,1H3/b13-9+;.
What are the key properties of 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine?
2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine has a molecular weight of 262.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-propylaniline;methanamine is sourced from PubChem (CID 144916289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).