2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid

C9H4BrF6NO3 — CID 134672483

IUPAC2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(OC(F)(F)F)nc1CBr
InChIInChI=1S/C9H4BrF6NO3/c10-2-5-3(7(18)19)1-4(8(11,12)13)6(17-5)20-9(14,15)16/h1H,2H2,(H,18,19)
InChIKeySXPGEBMVLPFXCW-UHFFFAOYSA-N
MW368.03 g/mol
LogP3.59
Rot. Bonds3

About 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 134672483) has the molecular formula C9H4BrF6NO3 and a molecular weight of 368.03 g/mol. Its IUPAC name is 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID134672483
Molecular FormulaC9H4BrF6NO3
Molecular Weight368.03 g/mol
Exact Mass366.93
IUPAC Name2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(OC(F)(F)F)nc1CBr
InChIInChI=1S/C9H4BrF6NO3/c10-2-5-3(7(18)19)1-4(8(11,12)13)6(17-5)20-9(14,15)16/h1H,2H2,(H,18,19)
InChIKeySXPGEBMVLPFXCW-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)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118855097
methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507
6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 133087730
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
ethyl 2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134668367
2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118855153
2-[5-methoxy-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679126
6-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130112405
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 134672483) is 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c(OC(F)(F)F)nc1CBr.
What is the InChIKey of 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is SXPGEBMVLPFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6NO3/c10-2-5-3(7(18)19)1-4(8(11,12)13)6(17-5)20-9(14,15)16/h1H,2H2,(H,18,19).
What are the key properties of 2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-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)-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 134672483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).