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

C17H14BrF3N2O2 — CID 155344427

IUPAC5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCOc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14BrF3N2O2/c1-24-14-6-5-10(15-9-16(18)23-25-15)7-13(14)22-12-4-2-3-11(8-12)17(19,20)21/h2-8,15,22H,9H2,1H3/t15-/m0/s1
InChIKeyRJAJEYBRVPNQHH-HNNXBMFYSA-N
MW415.21 g/mol
LogP5.63
Rot. Bonds4

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

5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 155344427) has the molecular formula C17H14BrF3N2O2 and a molecular weight of 415.21 g/mol. Its IUPAC name is 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID155344427
Molecular FormulaC17H14BrF3N2O2
Molecular Weight415.21 g/mol
Exact Mass414.02
IUPAC Name5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCOc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14BrF3N2O2/c1-24-14-6-5-10(15-9-16(18)23-25-15)7-13(14)22-12-4-2-3-11(8-12)17(19,20)21/h2-8,15,22H,9H2,1H3/t15-/m0/s1
InChIKeyRJAJEYBRVPNQHH-HNNXBMFYSA-N
XLogP5.63
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.21
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline (CID 155344427) is 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline is COc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is RJAJEYBRVPNQHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O2/c1-24-14-6-5-10(15-9-16(18)23-25-15)7-13(14)22-12-4-2-3-11(8-12)17(19,20)21/h2-8,15,22H,9H2,1H3/t15-/m0/s1.
What are the key properties of 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline?
5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 415.21 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 155344427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).