(E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine

C18H32F3N3 — CID 166651339

IUPAC(E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine
SMILESCCC/C(C/C=N/[C@@H](C)[C@@H](CC)[C@@H](N)C/C=C/CC(F)(F)F)=N\C
InChIInChI=1S/C18H32F3N3/c1-5-9-15(23-4)11-13-24-14(3)16(6-2)17(22)10-7-8-12-18(19,20)21/h7-8,13-14,16-17H,5-6,9-12,22H2,1-4H3/b8-7+,23-15+,24-13+/t14-,16+,17-/m0/s1
InChIKeyPJORHRFCYWEVCS-NPKIZJKTSA-N
MW347.47 g/mol
LogP4.96
Rot. Bonds11

About (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine

(E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine (PubChem CID 166651339) has the molecular formula C18H32F3N3 and a molecular weight of 347.47 g/mol. Its IUPAC name is (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine.

Molecular Properties

Compound Name(E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine
PubChem CID166651339
Molecular FormulaC18H32F3N3
Molecular Weight347.47 g/mol
Exact Mass347.25
IUPAC Name(E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine
SMILESCCC/C(C/C=N/[C@@H](C)[C@@H](CC)[C@@H](N)C/C=C/CC(F)(F)F)=N\C
InChIInChI=1S/C18H32F3N3/c1-5-9-15(23-4)11-13-24-14(3)16(6-2)17(22)10-7-8-12-18(19,20)21/h7-8,13-14,16-17H,5-6,9-12,22H2,1-4H3/b8-7+,23-15+,24-13+/t14-,16+,17-/m0/s1
InChIKeyPJORHRFCYWEVCS-NPKIZJKTSA-N
XLogP4.96
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine?
The IUPAC name of (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine (CID 166651339) is (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine.
What is the SMILES notation for (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine?
The canonical SMILES for (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine is CCC/C(C/C=N/[C@@H](C)[C@@H](CC)[C@@H](N)C/C=C/CC(F)(F)F)=N\C.
What is the InChIKey of (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine?
The InChIKey is PJORHRFCYWEVCS-NPKIZJKTSA-N. The full InChI is InChI=1S/C18H32F3N3/c1-5-9-15(23-4)11-13-24-14(3)16(6-2)17(22)10-7-8-12-18(19,20)21/h7-8,13-14,16-17H,5-6,9-12,22H2,1-4H3/b8-7+,23-15+,24-13+/t14-,16+,17-/m0/s1.
What are the key properties of (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine?
(E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine has a molecular weight of 347.47 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4S)-3-ethyl-9,9,9-trifluoro-2-(3-methyliminohexylideneamino)non-6-en-4-amine is sourced from PubChem (CID 166651339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).