2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid

C9H7BrF3NO4 — CID 134660623

IUPAC2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(O)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO4/c10-2-4-6(15)3-14-5(1-7(16)17)8(4)18-9(11,12)13/h3,15H,1-2H2,(H,16,17)
InChIKeyBPXPQXHMVXIQRC-UHFFFAOYSA-N
MW330.06 g/mol
LogP2.21
Rot. Bonds4

About 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid

2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid (PubChem CID 134660623) has the molecular formula C9H7BrF3NO4 and a molecular weight of 330.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
PubChem CID134660623
Molecular FormulaC9H7BrF3NO4
Molecular Weight330.06 g/mol
Exact Mass328.95
IUPAC Name2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(O)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO4/c10-2-4-6(15)3-14-5(1-7(16)17)8(4)18-9(11,12)13/h3,15H,1-2H2,(H,16,17)
InChIKeyBPXPQXHMVXIQRC-UHFFFAOYSA-N
XLogP2.21
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(fluoromethyl)-5-hydroxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134681335
2-[5-hydroxy-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134659981
2-[3-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680395
2-[2-(fluoromethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118848779
4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130112441
2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134663717
4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridin-3-ol
CID 130111744
2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118849917
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
2-[5-hydroxy-2-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134680979
2-[4-amino-5-cyano-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118812212
2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 130085015

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid (CID 134660623) is 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(O)c(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The InChIKey is BPXPQXHMVXIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO4/c10-2-4-6(15)3-14-5(1-7(16)17)8(4)18-9(11,12)13/h3,15H,1-2H2,(H,16,17).
What are the key properties of 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid has a molecular weight of 330.06 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid is sourced from PubChem (CID 134660623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).