4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline

C18H11F9N2O — CID 90890780

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C18H11F9N2O/c19-16(20,21)11-5-10(6-12(7-11)17(22,23)24)15(18(25,26)27)8-14(29-30-15)9-1-3-13(28)4-2-9/h1-8,29H,28H2
InChIKeyWPIPINQHDQKAFQ-UHFFFAOYSA-N
MW442.28 g/mol
LogP5.64
Rot. Bonds2

About 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline (PubChem CID 90890780) has the molecular formula C18H11F9N2O and a molecular weight of 442.28 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
PubChem CID90890780
Molecular FormulaC18H11F9N2O
Molecular Weight442.28 g/mol
Exact Mass442.07
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C18H11F9N2O/c19-16(20,21)11-5-10(6-12(7-11)17(22,23)24)15(18(25,26)27)8-14(29-30-15)9-1-3-13(28)4-2-9/h1-8,29H,28H2
InChIKeyWPIPINQHDQKAFQ-UHFFFAOYSA-N
XLogP5.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline (CID 90890780) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline is Nc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
The InChIKey is WPIPINQHDQKAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9N2O/c19-16(20,21)11-5-10(6-12(7-11)17(22,23)24)15(18(25,26)27)8-14(29-30-15)9-1-3-13(28)4-2-9/h1-8,29H,28H2.
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline has a molecular weight of 442.28 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 90890780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).