(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine

C12H18F3NO2 — CID 166651325

IUPAC(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine
SMILESC/C=C\C(N)=C/C(C=CC(F)(F)F)OCCOC
InChIInChI=1S/C12H18F3NO2/c1-3-4-10(16)9-11(18-8-7-17-2)5-6-12(13,14)15/h3-6,9,11H,7-8,16H2,1-2H3/b4-3-,6-5?,10-9+
InChIKeyLXNHGZMTOPAXCD-SMXZBRLFSA-N
MW265.27 g/mol
LogP2.56
Rot. Bonds7

About (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine

(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine (PubChem CID 166651325) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine.

Molecular Properties

Compound Name(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine
PubChem CID166651325
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine
SMILESC/C=C\C(N)=C/C(C=CC(F)(F)F)OCCOC
InChIInChI=1S/C12H18F3NO2/c1-3-4-10(16)9-11(18-8-7-17-2)5-6-12(13,14)15/h3-6,9,11H,7-8,16H2,1-2H3/b4-3-,6-5?,10-9+
InChIKeyLXNHGZMTOPAXCD-SMXZBRLFSA-N
XLogP2.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine?
The IUPAC name of (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine (CID 166651325) is (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine.
What is the SMILES notation for (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine?
The canonical SMILES for (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine is C/C=C\C(N)=C/C(C=CC(F)(F)F)OCCOC.
What is the InChIKey of (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine?
The InChIKey is LXNHGZMTOPAXCD-SMXZBRLFSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-3-4-10(16)9-11(18-8-7-17-2)5-6-12(13,14)15/h3-6,9,11H,7-8,16H2,1-2H3/b4-3-,6-5?,10-9+.
What are the key properties of (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine?
(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine has a molecular weight of 265.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine is sourced from PubChem (CID 166651325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).