2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline

C21H21F3N2O — CID 139985778

IUPAC2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
SMILESCc1cc(C)c(NC(=CC2=NC(c3ccccc3)CO2)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H21F3N2O/c1-13-9-14(2)20(15(3)10-13)26-18(21(22,23)24)11-19-25-17(12-27-19)16-7-5-4-6-8-16/h4-11,17,26H,12H2,1-3H3
InChIKeyNCJNRCIYOFFWID-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.64
Rot. Bonds4

About 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline

2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline (PubChem CID 139985778) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
PubChem CID139985778
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
SMILESCc1cc(C)c(NC(=CC2=NC(c3ccccc3)CO2)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H21F3N2O/c1-13-9-14(2)20(15(3)10-13)26-18(21(22,23)24)11-19-25-17(12-27-19)16-7-5-4-6-8-16/h4-11,17,26H,12H2,1-3H3
InChIKeyNCJNRCIYOFFWID-UHFFFAOYSA-N
XLogP5.64
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline?
The IUPAC name of 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline (CID 139985778) is 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline.
What is the SMILES notation for 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline?
The canonical SMILES for 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline is Cc1cc(C)c(NC(=CC2=NC(c3ccccc3)CO2)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline?
The InChIKey is NCJNRCIYOFFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-13-9-14(2)20(15(3)10-13)26-18(21(22,23)24)11-19-25-17(12-27-19)16-7-5-4-6-8-16/h4-11,17,26H,12H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline?
2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline has a molecular weight of 374.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline is sourced from PubChem (CID 139985778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).