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

C12H17F3N2S — CID 106784476

IUPAC(E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
SMILESCC(C)(C)NCC/C=C/c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N2S/c1-11(2,3)17-7-5-4-6-9-8-16-10(18-9)12(13,14)15/h4,6,8,17H,5,7H2,1-3H3/b6-4+
InChIKeyOZKIVYBQEFOADA-GQCTYLIASA-N
MW278.34 g/mol
LogP3.95
Rot. Bonds4

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

(E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine (PubChem CID 106784476) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
PubChem CID106784476
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC Name(E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
SMILESCC(C)(C)NCC/C=C/c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N2S/c1-11(2,3)17-7-5-4-6-9-8-16-10(18-9)12(13,14)15/h4,6,8,17H,5,7H2,1-3H3/b6-4+
InChIKeyOZKIVYBQEFOADA-GQCTYLIASA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.95
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

N-methyl-1-[2-[(1E,3Z)-6,6,6-trifluoro-1-(methylideneamino)hexa-1,3-dien-2-yl]-1,3-thiazol-5-yl]ethanamine
CID 130390600
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-(2,5-dihydro-1H-pyrrol-3-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784091
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
(E)-N-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
CID 106784472
(E)-N-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
CID 106784473
(E)-N-propyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
CID 106784474
(E)-N-propan-2-yl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
CID 106784475
(E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
CID 106784477

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The IUPAC name of (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine (CID 106784476) is (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The canonical SMILES for (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine is CC(C)(C)NCC/C=C/c1cnc(C(F)(F)F)s1.
What is the InChIKey of (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The InChIKey is OZKIVYBQEFOADA-GQCTYLIASA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-11(2,3)17-7-5-4-6-9-8-16-10(18-9)12(13,14)15/h4,6,8,17H,5,7H2,1-3H3/b6-4+.
What are the key properties of (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
(E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine has a molecular weight of 278.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 106784476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).