4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid

C9H7ClF3NO4 — CID 134679479

IUPAC4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESCOc1nc(OC(F)(F)F)cc(CCl)c1C(=O)O
InChIInChI=1S/C9H7ClF3NO4/c1-17-7-6(8(15)16)4(3-10)2-5(14-7)18-9(11,12)13/h2H,3H2,1H3,(H,15,16)
InChIKeyQAPHBTNFGMJPIF-UHFFFAOYSA-N
MW285.61 g/mol
LogP2.43
Rot. Bonds4

About 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid

4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 134679479) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID134679479
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESCOc1nc(OC(F)(F)F)cc(CCl)c1C(=O)O
InChIInChI=1S/C9H7ClF3NO4/c1-17-7-6(8(15)16)4(3-10)2-5(14-7)18-9(11,12)13/h2H,3H2,1H3,(H,15,16)
InChIKeyQAPHBTNFGMJPIF-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

4-(difluoromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118828873
methyl 4-(chloromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668325
3-hydroxy-2-methoxy-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134677673
3-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134665228
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
3-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134681912
[4-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134669452
2-amino-4-(aminomethyl)-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 119009677
4-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134665513
2-[2-iodo-3-methoxy-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134675739
3-(chloromethyl)-5-(difluoromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine
CID 134670580
5-(aminomethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134678140

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 134679479) is 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid is COc1nc(OC(F)(F)F)cc(CCl)c1C(=O)O.
What is the InChIKey of 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is QAPHBTNFGMJPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c1-17-7-6(8(15)16)4(3-10)2-5(14-7)18-9(11,12)13/h2H,3H2,1H3,(H,15,16).
What are the key properties of 4-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
4-(chloromethyl)-2-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)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 134679479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).