2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide

C13H8BrF5N2O2S — CID 86662193

IUPAC2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CBr)Nc1nc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)cs1
InChIInChI=1S/C13H8BrF5N2O2S/c14-3-10(22)21-12-20-9(4-24-12)6-1-7(15)11(8(16)2-6)23-5-13(17,18)19/h1-2,4H,3,5H2,(H,20,21,22)
InChIKeyQILKPVWUQNGMHJ-UHFFFAOYSA-N
MW431.18 g/mol
LogP4.36
Rot. Bonds5

About 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide

2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 86662193) has the molecular formula C13H8BrF5N2O2S and a molecular weight of 431.18 g/mol. Its IUPAC name is 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID86662193
Molecular FormulaC13H8BrF5N2O2S
Molecular Weight431.18 g/mol
Exact Mass429.94
IUPAC Name2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CBr)Nc1nc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)cs1
InChIInChI=1S/C13H8BrF5N2O2S/c14-3-10(22)21-12-20-9(4-24-12)6-1-7(15)11(8(16)2-6)23-5-13(17,18)19/h1-2,4H,3,5H2,(H,20,21,22)
InChIKeyQILKPVWUQNGMHJ-UHFFFAOYSA-N
XLogP4.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-[3-chloro-5-fluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87388301
2-bromo-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87665224
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-ethyl-1,3-thiazole
CID 90927176
N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86662202
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578224
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 78852271
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)acetamide
CID 8801298
2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol
CID 91461354
N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
CID 87388778
methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide (CID 86662193) is 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide is O=C(CBr)Nc1nc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)cs1.
What is the InChIKey of 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QILKPVWUQNGMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF5N2O2S/c14-3-10(22)21-12-20-9(4-24-12)6-1-7(15)11(8(16)2-6)23-5-13(17,18)19/h1-2,4H,3,5H2,(H,20,21,22).
What are the key properties of 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 431.18 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 86662193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).