N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine

C10H14BrF3N2S — CID 107488347

IUPACN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(CN(CCBr)CC(F)(F)F)sc1C
InChIInChI=1S/C10H14BrF3N2S/c1-7-8(2)17-9(15-7)5-16(4-3-11)6-10(12,13)14/h3-6H2,1-2H3
InChIKeyQCBIKWXWUYANPB-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.52
Rot. Bonds5

About N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine

N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107488347) has the molecular formula C10H14BrF3N2S and a molecular weight of 331.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107488347
Molecular FormulaC10H14BrF3N2S
Molecular Weight331.20 g/mol
Exact Mass330.00
IUPAC NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(CN(CCBr)CC(F)(F)F)sc1C
InChIInChI=1S/C10H14BrF3N2S/c1-7-8(2)17-9(15-7)5-16(4-3-11)6-10(12,13)14/h3-6H2,1-2H3
InChIKeyQCBIKWXWUYANPB-UHFFFAOYSA-N
XLogP3.52
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
CID 80690180
N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine
CID 80672449
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-ethylamino]propan-1-ol
CID 115688722
4,5-dimethyl-2-[[methyl(sulfamoyl)amino]methyl]-1,3-thiazole
CID 164661711
1-chloro-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1,1-difluoropropan-2-ol
CID 112575426
N-(2-bromoethyl)-2,2,2-trifluoro-N-(quinolin-2-ylmethyl)ethanamine
CID 107488634
N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
CID 107490296
N'-(2-bromoethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107488476
3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110091
N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 107490316
azane;2-ethyl-4,5-dimethyl-1,3-thiazole
CID 69061774
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107488454

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine (CID 107488347) is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine is Cc1nc(CN(CCBr)CC(F)(F)F)sc1C.
What is the InChIKey of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is QCBIKWXWUYANPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N2S/c1-7-8(2)17-9(15-7)5-16(4-3-11)6-10(12,13)14/h3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 331.20 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).