6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid

C8H5BrF3NO4 — CID 134665868

IUPAC6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CBr)nc(OC(F)(F)F)c1O
InChIInChI=1S/C8H5BrF3NO4/c9-2-3-1-4(7(15)16)5(14)6(13-3)17-8(10,11)12/h1,14H,2H2,(H,15,16)
InChIKeyOPGYEHMAVUHRLP-UHFFFAOYSA-N
MW316.03 g/mol
LogP2.28
Rot. Bonds3

About 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid

6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid (PubChem CID 134665868) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
PubChem CID134665868
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CBr)nc(OC(F)(F)F)c1O
InChIInChI=1S/C8H5BrF3NO4/c9-2-3-1-4(7(15)16)5(14)6(13-3)17-8(10,11)12/h1,14H,2H2,(H,15,16)
InChIKeyOPGYEHMAVUHRLP-UHFFFAOYSA-N
XLogP2.28
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
3-hydroxy-2-methoxy-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134677673
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274
6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134667695
methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659684
3-hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 130112262
2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118855097
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid (CID 134665868) is 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid is O=C(O)c1cc(CBr)nc(OC(F)(F)F)c1O.
What is the InChIKey of 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The InChIKey is OPGYEHMAVUHRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-2-3-1-4(7(15)16)5(14)6(13-3)17-8(10,11)12/h1,14H,2H2,(H,15,16).
What are the key properties of 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid has a molecular weight of 316.03 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 134665868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).