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

C9H4BrF6NO3 — CID 118815703

IUPAC2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)nc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H4BrF6NO3/c10-2-4-6(8(11,12)13)3(7(18)19)1-5(17-4)20-9(14,15)16/h1H,2H2,(H,18,19)
InChIKeyDECGIQYMHYYJDG-UHFFFAOYSA-N
MW368.03 g/mol
LogP3.59
Rot. Bonds3

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

2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 118815703) has the molecular formula C9H4BrF6NO3 and a molecular weight of 368.03 g/mol. Its IUPAC name is 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID118815703
Molecular FormulaC9H4BrF6NO3
Molecular Weight368.03 g/mol
Exact Mass366.93
IUPAC Name2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)nc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H4BrF6NO3/c10-2-4-6(8(11,12)13)3(7(18)19)1-5(17-4)20-9(14,15)16/h1H,2H2,(H,18,19)
InChIKeyDECGIQYMHYYJDG-UHFFFAOYSA-N
XLogP3.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134682392
3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665192
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
[4-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 134668935
2-[2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843848
6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 133087730
3-hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 130112262
2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134664924
2-(fluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118995657
methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134661616
2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134671599
3-hydroxy-2-methoxy-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134677673

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid (CID 118815703) is 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(OC(F)(F)F)nc(CBr)c1C(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is DECGIQYMHYYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6NO3/c10-2-4-6(8(11,12)13)3(7(18)19)1-5(17-4)20-9(14,15)16/h1H,2H2,(H,18,19).
What are the key properties of 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 368.03 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118815703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).