[3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine

C11H8BrF3N2O — CID 166597512

IUPAC[3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine
SMILESNCc1cc(-c2ccc(C(F)(F)F)cc2Br)no1
InChIInChI=1S/C11H8BrF3N2O/c12-9-3-6(11(13,14)15)1-2-8(9)10-4-7(5-16)18-17-10/h1-4H,5,16H2
InChIKeyCYTRYXDAZIRSNN-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.58
Rot. Bonds2

About [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine

[3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine (PubChem CID 166597512) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine
PubChem CID166597512
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name[3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine
SMILESNCc1cc(-c2ccc(C(F)(F)F)cc2Br)no1
InChIInChI=1S/C11H8BrF3N2O/c12-9-3-6(11(13,14)15)1-2-8(9)10-4-7(5-16)18-17-10/h1-4H,5,16H2
InChIKeyCYTRYXDAZIRSNN-UHFFFAOYSA-N
XLogP3.58
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-bromophenyl)-1,2-oxazol-5-yl]methanamine
CID 57350794
[3-(2,5-dibromophenyl)-1,2-oxazol-5-yl]methanamine
CID 166597486
3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-bromoimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
CID 86628732
[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 42895471
[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 169227755
5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole
CID 113292012
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol
CID 136998209
[3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanol
CID 69398584
3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole
CID 112749220
2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethanamine
CID 116642403
5-(chloromethyl)-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 14674320
[3-(3-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methanamine
CID 106818757

Frequently Asked Questions

What is the IUPAC name of [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine?
The IUPAC name of [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine (CID 166597512) is [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine.
What is the SMILES notation for [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine?
The canonical SMILES for [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine is NCc1cc(-c2ccc(C(F)(F)F)cc2Br)no1.
What is the InChIKey of [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine?
The InChIKey is CYTRYXDAZIRSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c12-9-3-6(11(13,14)15)1-2-8(9)10-4-7(5-16)18-17-10/h1-4H,5,16H2.
What are the key properties of [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine?
[3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine has a molecular weight of 321.10 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-bromo-4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanamine is sourced from PubChem (CID 166597512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).