4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline

C19H14BrF3N2O — CID 156768728

IUPAC4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1
InChIInChI=1S/C19H14BrF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2/b10-3+
InChIKeyOIOZIHCKXDQTLW-XCVCLJGOSA-N
MW423.23 g/mol
LogP6.24
Rot. Bonds5

About 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline

4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 156768728) has the molecular formula C19H14BrF3N2O and a molecular weight of 423.23 g/mol. Its IUPAC name is 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID156768728
Molecular FormulaC19H14BrF3N2O
Molecular Weight423.23 g/mol
Exact Mass422.02
IUPAC Name4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1
InChIInChI=1S/C19H14BrF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2/b10-3+
InChIKeyOIOZIHCKXDQTLW-XCVCLJGOSA-N
XLogP6.24
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 156768728) is 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1.
What is the InChIKey of 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is OIOZIHCKXDQTLW-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H14BrF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2/b10-3+.
What are the key properties of 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 423.23 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 156768728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).