4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid

C9H7ClF3NO4 — CID 134669953

IUPAC4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESCOc1c(OC(F)(F)F)ncc(C(=O)O)c1CCl
InChIInChI=1S/C9H7ClF3NO4/c1-17-6-4(2-10)5(8(15)16)3-14-7(6)18-9(11,12)13/h3H,2H2,1H3,(H,15,16)
InChIKeyDHLPTCXMJSBGRM-UHFFFAOYSA-N
MW285.61 g/mol
LogP2.43
Rot. Bonds4

About 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid

4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 134669953) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID134669953
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESCOc1c(OC(F)(F)F)ncc(C(=O)O)c1CCl
InChIInChI=1S/C9H7ClF3NO4/c1-17-6-4(2-10)5(8(15)16)3-14-7(6)18-9(11,12)13/h3H,2H2,1H3,(H,15,16)
InChIKeyDHLPTCXMJSBGRM-UHFFFAOYSA-N
XLogP2.43
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
4-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134680069
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
CID 134681996
3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681720
6-methoxy-5-methyl-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134668164
[5-(aminomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134664983
[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134661940
4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)pyridin-3-ol
CID 130111742
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134669064
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134658890
6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118832738
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 134669953) is 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid is COc1c(OC(F)(F)F)ncc(C(=O)O)c1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is DHLPTCXMJSBGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c1-17-6-4(2-10)5(8(15)16)3-14-7(6)18-9(11,12)13/h3H,2H2,1H3,(H,15,16).
What are the key properties of 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid has a molecular weight of 285.61 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 134669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).