(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine

C10H13F3N2S — CID 106784473

IUPAC(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
SMILESCCNCC/C=C/c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H13F3N2S/c1-2-14-6-4-3-5-8-7-15-9(16-8)10(11,12)13/h3,5,7,14H,2,4,6H2,1H3/b5-3+
InChIKeyYPXRIEZVYYOQLS-HWKANZROSA-N
MW250.29 g/mol
LogP3.17
Rot. Bonds5

About (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine

(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine (PubChem CID 106784473) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
PubChem CID106784473
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
SMILESCCNCC/C=C/c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H13F3N2S/c1-2-14-6-4-3-5-8-7-15-9(16-8)10(11,12)13/h3,5,7,14H,2,4,6H2,1H3/b5-3+
InChIKeyYPXRIEZVYYOQLS-HWKANZROSA-N
XLogP3.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-7,7,7-trifluorohept-1-enyl]-1,3-thiazole
CID 117719634
5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole
CID 145018659
5-Ethenyl-2-(trifluoromethyl)-1,3-thiazole;3-methylazetidine
CID 171092940
5-[2-(Azetidin-3-yl)ethenyl]-2-(trifluoromethyl)-1,3-thiazole
CID 171093011
5-(7,7,7-Trifluorohept-1-enyl)-1,3-thiazole
CID 173558766
2-methyl-5-[(E)-prop-1-enyl]-1,3-thiazole
CID 57305421
5-(1,2,3,6-Tetrahydropyridin-4-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784090
5-(2,5-dihydro-1H-pyrrol-3-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784091
5-[(E)-4-chlorobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole
CID 106784466
5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole
CID 106784467
4-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]pent-3-en-1-amine
CID 106784470
(E)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
CID 106784471

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The IUPAC name of (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine (CID 106784473) is (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The canonical SMILES for (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine is CCNCC/C=C/c1cnc(C(F)(F)F)s1.
What is the InChIKey of (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The InChIKey is YPXRIEZVYYOQLS-HWKANZROSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-2-14-6-4-3-5-8-7-15-9(16-8)10(11,12)13/h3,5,7,14H,2,4,6H2,1H3/b5-3+.
What are the key properties of (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine has a molecular weight of 250.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 106784473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).