4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one

C12H10BrF3N2O2S — CID 106380450

IUPAC4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2ccc(OC(F)(F)F)c(Br)c2)cs1
InChIInChI=1S/C12H10BrF3N2O2S/c13-9-3-7(1-2-10(9)20-12(14,15)16)4-17-5-8-6-21-11(19)18-8/h1-3,6,17H,4-5H2,(H,18,19)
InChIKeyCMSOYEKLVPZZTF-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.39
Rot. Bonds5

About 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380450) has the molecular formula C12H10BrF3N2O2S and a molecular weight of 383.19 g/mol. Its IUPAC name is 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380450
Molecular FormulaC12H10BrF3N2O2S
Molecular Weight383.19 g/mol
Exact Mass381.96
IUPAC Name4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2ccc(OC(F)(F)F)c(Br)c2)cs1
InChIInChI=1S/C12H10BrF3N2O2S/c13-9-3-7(1-2-10(9)20-12(14,15)16)4-17-5-8-6-21-11(19)18-8/h1-3,6,17H,4-5H2,(H,18,19)
InChIKeyCMSOYEKLVPZZTF-UHFFFAOYSA-N
XLogP3.39
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181350
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 107342374
4-[[(3,5-difluorophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181240
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381742
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380450) is 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCc2ccc(OC(F)(F)F)c(Br)c2)cs1.
What is the InChIKey of 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is CMSOYEKLVPZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2S/c13-9-3-7(1-2-10(9)20-12(14,15)16)4-17-5-8-6-21-11(19)18-8/h1-3,6,17H,4-5H2,(H,18,19).
What are the key properties of 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 383.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).