1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine

C12H16F3N3S — CID 130390733

IUPAC1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine
SMILESCCC(/C=C\N=C\C(F)(F)F)c1ncc(C(C)N)s1
InChIInChI=1S/C12H16F3N3S/c1-3-9(4-5-17-7-12(13,14)15)11-18-6-10(19-11)8(2)16/h4-9H,3,16H2,1-2H3/b5-4-,17-7+
InChIKeyIEEUAIIHXOAAMV-WYPQZIOPSA-N
MW291.34 g/mol
LogP3.80
Rot. Bonds5

About 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine

1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine (PubChem CID 130390733) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine
PubChem CID130390733
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine
SMILESCCC(/C=C\N=C\C(F)(F)F)c1ncc(C(C)N)s1
InChIInChI=1S/C12H16F3N3S/c1-3-9(4-5-17-7-12(13,14)15)11-18-6-10(19-11)8(2)16/h4-9H,3,16H2,1-2H3/b5-4-,17-7+
InChIKeyIEEUAIIHXOAAMV-WYPQZIOPSA-N
XLogP3.80
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine (CID 130390733) is 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine is CCC(/C=C\N=C\C(F)(F)F)c1ncc(C(C)N)s1.
What is the InChIKey of 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine?
The InChIKey is IEEUAIIHXOAAMV-WYPQZIOPSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-3-9(4-5-17-7-12(13,14)15)11-18-6-10(19-11)8(2)16/h4-9H,3,16H2,1-2H3/b5-4-,17-7+.
What are the key properties of 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine?
1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine has a molecular weight of 291.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-1-(2,2,2-trifluoroethylideneamino)pent-1-en-3-yl]-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 130390733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).