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

C20H17F3N2O — CID 156768725

IUPAC3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESCc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-11,13,24H,12H2,1H3/b10-7+
InChIKeyJCKROJPFLFDBOF-JXMROGBWSA-N
MW358.36 g/mol
LogP5.78
Rot. Bonds5

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

3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 156768725) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID156768725
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESCc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-11,13,24H,12H2,1H3/b10-7+
InChIKeyJCKROJPFLFDBOF-JXMROGBWSA-N
XLogP5.78
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 156768725) is 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is Cc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is JCKROJPFLFDBOF-JXMROGBWSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-11,13,24H,12H2,1H3/b10-7+.
What are the key properties of 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 358.36 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 156768725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).