(3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine

C9H12FN — CID 166785119

IUPAC(3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C(=C)F)N(C)C=C
InChIInChI=1S/C9H12FN/c1-5-7-9(8(3)10)11(4)6-2/h5-7H,1-3H2,4H3/b9-7+
InChIKeyKGFHYWHMBPXTJH-VQHVLOKHSA-N
MW153.20 g/mol
LogP2.61
Rot. Bonds4

About (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine

(3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine (PubChem CID 166785119) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine
PubChem CID166785119
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name(3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C(=C)F)N(C)C=C
InChIInChI=1S/C9H12FN/c1-5-7-9(8(3)10)11(4)6-2/h5-7H,1-3H2,4H3/b9-7+
InChIKeyKGFHYWHMBPXTJH-VQHVLOKHSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
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 (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine (CID 166785119) is (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine is C=C/C=C(\C(=C)F)N(C)C=C.
What is the InChIKey of (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine?
The InChIKey is KGFHYWHMBPXTJH-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H12FN/c1-5-7-9(8(3)10)11(4)6-2/h5-7H,1-3H2,4H3/b9-7+.
What are the key properties of (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine?
(3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine has a molecular weight of 153.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethenyl-2-fluoro-N-methylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 166785119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).