(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine

C20H30F3NO2 — CID 163422090

IUPAC(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine
SMILESC=C/C=C(\C)COCCN[C@@H](C/C(=C\CC=C)OC(F)(F)F)C(=C)CC
InChIInChI=1S/C20H30F3NO2/c1-6-9-11-18(26-20(21,22)23)14-19(17(5)8-3)24-12-13-25-15-16(4)10-7-2/h6-7,10-11,19,24H,1-2,5,8-9,12-15H2,3-4H3/b16-10+,18-11+/t19-/m0/s1
InChIKeyAJHQKOHVQRHGIO-FQSMUMAASA-N
MW373.46 g/mol
LogP5.45
Rot. Bonds14

About (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine

(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine (PubChem CID 163422090) has the molecular formula C20H30F3NO2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine.

Molecular Properties

Compound Name(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine
PubChem CID163422090
Molecular FormulaC20H30F3NO2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine
SMILESC=C/C=C(\C)COCCN[C@@H](C/C(=C\CC=C)OC(F)(F)F)C(=C)CC
InChIInChI=1S/C20H30F3NO2/c1-6-9-11-18(26-20(21,22)23)14-19(17(5)8-3)24-12-13-25-15-16(4)10-7-2/h6-7,10-11,19,24H,1-2,5,8-9,12-15H2,3-4H3/b16-10+,18-11+/t19-/m0/s1
InChIKeyAJHQKOHVQRHGIO-FQSMUMAASA-N
XLogP5.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine?
The IUPAC name of (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine (CID 163422090) is (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine.
What is the SMILES notation for (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine?
The canonical SMILES for (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine is C=C/C=C(\C)COCCN[C@@H](C/C(=C\CC=C)OC(F)(F)F)C(=C)CC.
What is the InChIKey of (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine?
The InChIKey is AJHQKOHVQRHGIO-FQSMUMAASA-N. The full InChI is InChI=1S/C20H30F3NO2/c1-6-9-11-18(26-20(21,22)23)14-19(17(5)8-3)24-12-13-25-15-16(4)10-7-2/h6-7,10-11,19,24H,1-2,5,8-9,12-15H2,3-4H3/b16-10+,18-11+/t19-/m0/s1.
What are the key properties of (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine?
(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine has a molecular weight of 373.46 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine is sourced from PubChem (CID 163422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).