MQNRMLVELLKRTO-UHFFFAOYSA-N

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

C₁₈H₁₈BBrF₆N₂O₂ — CID 159642554

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

IUPAC3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

SMILESCC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1

InChIInChI=1S/C12H15BF3NO2.C6H3BrF3N/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10/h5-7H,1-4H3;1-3H

InChIKeyMQNRMLVELLKRTO-UHFFFAOYSA-N

MW499.06 g/mol

LogP5.26

Rot. Bonds1

About MQNRMLVELLKRTO-UHFFFAOYSA-N

MQNRMLVELLKRTO-UHFFFAOYSA-N (PubChem CID 159642554) has the molecular formula C₁₈H₁₈BBrF₆N₂O₂ and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name	MQNRMLVELLKRTO-UHFFFAOYSA-N
PubChem CID	159642554
Molecular Formula	C₁₈H₁₈BBrF₆N₂O₂
Molecular Weight	499.06 g/mol
Exact Mass	498.05
IUPAC Name	3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
SMILES	CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1
InChI	InChI=1S/C12H15BF3NO2.C6H3BrF3N/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10/h5-7H,1-4H3;1-3H
InChIKey	MQNRMLVELLKRTO-UHFFFAOYSA-N
XLogP	5.26
TPSA	44.24 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of MQNRMLVELLKRTO-UHFFFAOYSA-N?

The IUPAC name of MQNRMLVELLKRTO-UHFFFAOYSA-N (CID 159642554) is 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine.

What is the SMILES notation for MQNRMLVELLKRTO-UHFFFAOYSA-N?

The canonical SMILES for MQNRMLVELLKRTO-UHFFFAOYSA-N is CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1.

What is the InChIKey of MQNRMLVELLKRTO-UHFFFAOYSA-N?

The InChIKey is MQNRMLVELLKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO2.C6H3BrF3N/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10/h5-7H,1-4H3;1-3H.

What are the key properties of MQNRMLVELLKRTO-UHFFFAOYSA-N?

MQNRMLVELLKRTO-UHFFFAOYSA-N has a molecular weight of 499.06 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for MQNRMLVELLKRTO-UHFFFAOYSA-N is sourced from PubChem (CID 159642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 159642554 — identifiers, structure, computed properties (public domain)

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