2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline

C24H17F5N2O — CID 139985846

IUPAC2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline
SMILESCC(C1=NC(c2ccccc2)CO1)=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C24H17F5N2O/c1-13(24-30-16(12-32-24)14-8-4-2-5-9-14)22(15-10-6-3-7-11-15)31-23-20(28)18(26)17(25)19(27)21(23)29/h2-11,16,31H,12H2,1H3
InChIKeyICMRKIABGCXQMB-UHFFFAOYSA-N
MW444.40 g/mol
LogP6.40
Rot. Bonds5

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

2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline (PubChem CID 139985846) has the molecular formula C24H17F5N2O and a molecular weight of 444.40 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline
PubChem CID139985846
Molecular FormulaC24H17F5N2O
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Name2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline
SMILESCC(C1=NC(c2ccccc2)CO1)=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C24H17F5N2O/c1-13(24-30-16(12-32-24)14-8-4-2-5-9-14)22(15-10-6-3-7-11-15)31-23-20(28)18(26)17(25)19(27)21(23)29/h2-11,16,31H,12H2,1H3
InChIKeyICMRKIABGCXQMB-UHFFFAOYSA-N
XLogP6.40
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline (CID 139985846) is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline is CC(C1=NC(c2ccccc2)CO1)=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline?
The InChIKey is ICMRKIABGCXQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O/c1-13(24-30-16(12-32-24)14-8-4-2-5-9-14)22(15-10-6-3-7-11-15)31-23-20(28)18(26)17(25)19(27)21(23)29/h2-11,16,31H,12H2,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline?
2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline has a molecular weight of 444.40 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-enyl]aniline is sourced from PubChem (CID 139985846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).