N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline

C17H11F5N2O — CID 139985773

IUPACN-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(NC(=CC2=NCCO2)c2ccccc2)c(F)c1F
InChIInChI=1S/C17H11F5N2O/c18-12-13(19)15(21)17(16(22)14(12)20)24-10(8-11-23-6-7-25-11)9-4-2-1-3-5-9/h1-5,8,24H,6-7H2
InChIKeyRRTJLYUPCNEAHG-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.26
Rot. Bonds4

About N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline

N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 139985773) has the molecular formula C17H11F5N2O and a molecular weight of 354.28 g/mol. Its IUPAC name is N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID139985773
Molecular FormulaC17H11F5N2O
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC NameN-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(NC(=CC2=NCCO2)c2ccccc2)c(F)c1F
InChIInChI=1S/C17H11F5N2O/c18-12-13(19)15(21)17(16(22)14(12)20)24-10(8-11-23-6-7-25-11)9-4-2-1-3-5-9/h1-5,8,24H,6-7H2
InChIKeyRRTJLYUPCNEAHG-UHFFFAOYSA-N
XLogP4.26
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.26
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 N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline (CID 139985773) is N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline is Fc1c(F)c(F)c(NC(=CC2=NCCO2)c2ccccc2)c(F)c1F.
What is the InChIKey of N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is RRTJLYUPCNEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O/c18-12-13(19)15(21)17(16(22)14(12)20)24-10(8-11-23-6-7-25-11)9-4-2-1-3-5-9/h1-5,8,24H,6-7H2.
What are the key properties of N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 354.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 139985773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).