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

C21H19F5N2O — CID 139985847

IUPACN-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
SMILESCC(C)(C)C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1
InChIInChI=1S/C21H19F5N2O/c1-21(2,3)13-10-29-14(28-13)9-12(11-7-5-4-6-8-11)27-20-18(25)16(23)15(22)17(24)19(20)26/h4-9,13,27H,10H2,1-3H3
InChIKeyKEOMXYNEYKUIHE-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.68
Rot. Bonds4

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

N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 139985847) has the molecular formula C21H19F5N2O and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID139985847
Molecular FormulaC21H19F5N2O
Molecular Weight410.39 g/mol
Exact Mass410.14
IUPAC NameN-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
SMILESCC(C)(C)C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1
InChIInChI=1S/C21H19F5N2O/c1-21(2,3)13-10-29-14(28-13)9-12(11-7-5-4-6-8-11)27-20-18(25)16(23)15(22)17(24)19(20)26/h4-9,13,27H,10H2,1-3H3
InChIKeyKEOMXYNEYKUIHE-UHFFFAOYSA-N
XLogP5.68
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.68
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-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline (CID 139985847) is N-[2-(4-tert-butyl-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-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline is CC(C)(C)C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1.
What is the InChIKey of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is KEOMXYNEYKUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O/c1-21(2,3)13-10-29-14(28-13)9-12(11-7-5-4-6-8-11)27-20-18(25)16(23)15(22)17(24)19(20)26/h4-9,13,27H,10H2,1-3H3.
What are the key properties of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 410.39 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 139985847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).