(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine

C9H14FNO — CID 143206210

IUPAC(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C(F)\C(=C/C)OC)NC
InChIInChI=1S/C9H14FNO/c1-5-9(12-4)8(10)6-7(2)11-3/h5-6,11H,2H2,1,3-4H3/b8-6+,9-5+
InChIKeyNAHCQENCNJTBTN-RFSWUZDDSA-N
MW171.21 g/mol
LogP2.12
Rot. Bonds4

About (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine

(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine (PubChem CID 143206210) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine
PubChem CID143206210
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C(F)\C(=C/C)OC)NC
InChIInChI=1S/C9H14FNO/c1-5-9(12-4)8(10)6-7(2)11-3/h5-6,11H,2H2,1,3-4H3/b8-6+,9-5+
InChIKeyNAHCQENCNJTBTN-RFSWUZDDSA-N
XLogP2.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 52.12
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 (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine (CID 143206210) is (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine is C=C(/C=C(F)\C(=C/C)OC)NC.
What is the InChIKey of (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine?
The InChIKey is NAHCQENCNJTBTN-RFSWUZDDSA-N. The full InChI is InChI=1S/C9H14FNO/c1-5-9(12-4)8(10)6-7(2)11-3/h5-6,11H,2H2,1,3-4H3/b8-6+,9-5+.
What are the key properties of (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine?
(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine has a molecular weight of 171.21 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 143206210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).