(2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine

C8H12FNO — CID 89074120

IUPAC(2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine
SMILESC=C(OC)/C(F)=C\C(N)=C/C
InChIInChI=1S/C8H12FNO/c1-4-7(10)5-8(9)6(2)11-3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeyKKXZWALVQJWDMG-NSLJXJERSA-N
MW157.19 g/mol
LogP1.86
Rot. Bonds3

About (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine

(2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine (PubChem CID 89074120) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine
PubChem CID89074120
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine
SMILESC=C(OC)/C(F)=C\C(N)=C/C
InChIInChI=1S/C8H12FNO/c1-4-7(10)5-8(9)6(2)11-3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeyKKXZWALVQJWDMG-NSLJXJERSA-N
XLogP1.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine (CID 89074120) is (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine is C=C(OC)/C(F)=C\C(N)=C/C.
What is the InChIKey of (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine?
The InChIKey is KKXZWALVQJWDMG-NSLJXJERSA-N. The full InChI is InChI=1S/C8H12FNO/c1-4-7(10)5-8(9)6(2)11-3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine?
(2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine has a molecular weight of 157.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-fluoro-6-methoxyhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 89074120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).