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

C19H14F4N2O — CID 156768710

IUPAC3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H14F4N2O/c20-15-2-1-3-16(10-15)24-11-17-12-26-18(25-17)9-6-13-4-7-14(8-5-13)19(21,22)23/h1-10,12,24H,11H2/b9-6+
InChIKeyRFLDKDRBFRIRBR-RMKNXTFCSA-N
MW362.33 g/mol
LogP5.61
Rot. Bonds5

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

3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 156768710) has the molecular formula C19H14F4N2O and a molecular weight of 362.33 g/mol. Its IUPAC name is 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID156768710
Molecular FormulaC19H14F4N2O
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H14F4N2O/c20-15-2-1-3-16(10-15)24-11-17-12-26-18(25-17)9-6-13-4-7-14(8-5-13)19(21,22)23/h1-10,12,24H,11H2/b9-6+
InChIKeyRFLDKDRBFRIRBR-RMKNXTFCSA-N
XLogP5.61
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 156768710) is 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is Fc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is RFLDKDRBFRIRBR-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14F4N2O/c20-15-2-1-3-16(10-15)24-11-17-12-26-18(25-17)9-6-13-4-7-14(8-5-13)19(21,22)23/h1-10,12,24H,11H2/b9-6+.
What are the key properties of 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 362.33 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 156768710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).