RJAJEYBRVPNQHH-HNNXBMFYSA-N

Name: RJAJEYBRVPNQHH-HNNXBMFYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₄BrF₃N₂O₂ — CID 155344427

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 RJAJEYBRVPNQHH-HNNXBMFYSA-N

RJAJEYBRVPNQHH-HNNXBMFYSA-N (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 Name	RJAJEYBRVPNQHH-HNNXBMFYSA-N
PubChem CID	155344427
Molecular Formula	C₁₇H₁₄BrF₃N₂O₂
Molecular Weight	415.21 g/mol
Exact Mass	414.02
IUPAC Name	5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
SMILES	COc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1
InChI	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
InChIKey	RJAJEYBRVPNQHH-HNNXBMFYSA-N
XLogP	5.63
TPSA	42.85 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.21
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of RJAJEYBRVPNQHH-HNNXBMFYSA-N?

The IUPAC name of RJAJEYBRVPNQHH-HNNXBMFYSA-N (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 RJAJEYBRVPNQHH-HNNXBMFYSA-N?

The canonical SMILES for RJAJEYBRVPNQHH-HNNXBMFYSA-N is COc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of RJAJEYBRVPNQHH-HNNXBMFYSA-N?

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 RJAJEYBRVPNQHH-HNNXBMFYSA-N?

RJAJEYBRVPNQHH-HNNXBMFYSA-N 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 RJAJEYBRVPNQHH-HNNXBMFYSA-N is sourced from PubChem (CID 155344427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155344427 — identifiers, structure, computed properties (public domain)

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