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

C12H17F3N2S — CID 106784477

IUPAC(E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N2S/c1-9(2)7-16-6-4-3-5-10-8-17-11(18-10)12(13,14)15/h3,5,8-9,16H,4,6-7H2,1-2H3/b5-3+
InChIKeyXAWLCLZSHAOJQU-HWKANZROSA-N
MW278.34 g/mol
LogP3.81
Rot. Bonds6

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

(E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine (PubChem CID 106784477) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
PubChem CID106784477
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC Name(E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N2S/c1-9(2)7-16-6-4-3-5-10-8-17-11(18-10)12(13,14)15/h3,5,8-9,16H,4,6-7H2,1-2H3/b5-3+
InChIKeyXAWLCLZSHAOJQU-HWKANZROSA-N
XLogP3.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.81
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-[(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-(Azetidin-3-yl)ethenyl]-2-(trifluoromethyl)-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 176014973
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
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The IUPAC name of (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine (CID 106784477) is (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The canonical SMILES for (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine is CC(C)CNCC/C=C/c1cnc(C(F)(F)F)s1.
What is the InChIKey of (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
The InChIKey is XAWLCLZSHAOJQU-HWKANZROSA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-9(2)7-16-6-4-3-5-10-8-17-11(18-10)12(13,14)15/h3,5,8-9,16H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine?
(E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine has a molecular weight of 278.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 106784477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).