3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide

C13H14BrF3N2S — CID 45125435

IUPAC3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide
SMILESCC[n+]1c(C)csc1Nc1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C13H13F3N2S.BrH/c1-3-18-9(2)8-19-12(18)17-11-6-4-5-10(7-11)13(14,15)16;/h4-8H,3H2,1-2H3;1H
InChIKeyYHDOTECUZIDRPF-UHFFFAOYSA-N
MW367.23 g/mol
LogP1.13
Rot. Bonds3

About 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide

3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 45125435) has the molecular formula C13H14BrF3N2S and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide
PubChem CID45125435
Molecular FormulaC13H14BrF3N2S
Molecular Weight367.23 g/mol
Exact Mass366.00
IUPAC Name3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide
SMILESCC[n+]1c(C)csc1Nc1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C13H13F3N2S.BrH/c1-3-18-9(2)8-19-12(18)17-11-6-4-5-10(7-11)13(14,15)16;/h4-8H,3H2,1-2H3;1H
InChIKeyYHDOTECUZIDRPF-UHFFFAOYSA-N
XLogP1.13
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]pyridine-3,5-diamine
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CID 89006052
CID 89006052
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
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CID 30859922

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide (CID 45125435) is 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide is CC[n+]1c(C)csc1Nc1cccc(C(F)(F)F)c1.[Br-].
What is the InChIKey of 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is YHDOTECUZIDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S.BrH/c1-3-18-9(2)8-19-12(18)17-11-6-4-5-10(7-11)13(14,15)16;/h4-8H,3H2,1-2H3;1H.
What are the key properties of 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide?
3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 367.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 45125435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).