4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline

C13H12BrF3N2O — CID 60792213

IUPAC4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1noc(C)c1CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O/c1-7-10(8(2)20-19-7)6-18-12-4-3-9(14)5-11(12)13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyYCHBTJHTFLOFRE-UHFFFAOYSA-N
MW349.15 g/mol
LogP4.68
Rot. Bonds3

About 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline

4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 60792213) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID60792213
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1noc(C)c1CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O/c1-7-10(8(2)20-19-7)6-18-12-4-3-9(14)5-11(12)13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyYCHBTJHTFLOFRE-UHFFFAOYSA-N
XLogP4.68
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 79493309
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
CID 113429964
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 60791438
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline (CID 60792213) is 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline is Cc1noc(C)c1CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is YCHBTJHTFLOFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-7-10(8(2)20-19-7)6-18-12-4-3-9(14)5-11(12)13(15,16)17/h3-5,18H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 349.15 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60792213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).