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

C16H13F3N2O — CID 66968517

IUPAC4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-5-1-11(2-6-12)15-9-14(21-22-15)10-3-7-13(20)8-4-10/h1-8,15H,9,20H2
InChIKeyYJRUBYYAFOURRI-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.15
Rot. Bonds2

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

4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline (PubChem CID 66968517) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline
PubChem CID66968517
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline
SMILESNc1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-5-1-11(2-6-12)15-9-14(21-22-15)10-3-7-13(20)8-4-10/h1-8,15H,9,20H2
InChIKeyYJRUBYYAFOURRI-UHFFFAOYSA-N
XLogP4.15
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
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-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline?
The IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline (CID 66968517) is 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline is Nc1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline?
The InChIKey is YJRUBYYAFOURRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)12-5-1-11(2-6-12)15-9-14(21-22-15)10-3-7-13(20)8-4-10/h1-8,15H,9,20H2.
What are the key properties of 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline?
4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline has a molecular weight of 306.29 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 66968517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).