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

C18H10F8N2O — CID 139985772

IUPAC2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
SMILESFc1c(F)c(F)c(NC(=CC2=NC(c3ccccc3)CO2)C(F)(F)F)c(F)c1F
InChIInChI=1S/C18H10F8N2O/c19-12-13(20)15(22)17(16(23)14(12)21)28-10(18(24,25)26)6-11-27-9(7-29-11)8-4-2-1-3-5-8/h1-6,9,28H,7H2
InChIKeyYIMUFDGXQXKYEG-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.41
Rot. Bonds4

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

2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline (PubChem CID 139985772) has the molecular formula C18H10F8N2O and a molecular weight of 422.28 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-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 Name2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
PubChem CID139985772
Molecular FormulaC18H10F8N2O
Molecular Weight422.28 g/mol
Exact Mass422.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
SMILESFc1c(F)c(F)c(NC(=CC2=NC(c3ccccc3)CO2)C(F)(F)F)c(F)c1F
InChIInChI=1S/C18H10F8N2O/c19-12-13(20)15(22)17(16(23)14(12)21)28-10(18(24,25)26)6-11-27-9(7-29-11)8-4-2-1-3-5-8/h1-6,9,28H,7H2
InChIKeyYIMUFDGXQXKYEG-UHFFFAOYSA-N
XLogP5.41
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.41
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-[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 2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline (CID 139985772) is 2,3,4,5,6-pentafluoro-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 2,3,4,5,6-pentafluoro-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 2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline is Fc1c(F)c(F)c(NC(=CC2=NC(c3ccccc3)CO2)C(F)(F)F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-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 YIMUFDGXQXKYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F8N2O/c19-12-13(20)15(22)17(16(23)14(12)21)28-10(18(24,25)26)6-11-27-9(7-29-11)8-4-2-1-3-5-8/h1-6,9,28H,7H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline?
2,3,4,5,6-pentafluoro-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 422.28 g/mol, XLogP of 5.41, 4 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-[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 139985772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).