2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid

C9H7ClF3NO4 — CID 134664501

IUPAC2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
SMILESO=C(O)Cc1[nH]c(=O)cc(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H7ClF3NO4/c10-3-4-1-6(15)14-5(2-7(16)17)8(4)18-9(11,12)13/h1H,2-3H2,(H,14,15)(H,16,17)
InChIKeyLTNXMQQMRMJYJH-UHFFFAOYSA-N
MW285.61 g/mol
LogP1.64
Rot. Bonds4

About 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid

2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid (PubChem CID 134664501) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
PubChem CID134664501
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
SMILESO=C(O)Cc1[nH]c(=O)cc(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H7ClF3NO4/c10-3-4-1-6(15)14-5(2-7(16)17)8(4)18-9(11,12)13/h1H,2-3H2,(H,14,15)(H,16,17)
InChIKeyLTNXMQQMRMJYJH-UHFFFAOYSA-N
XLogP1.64
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid (CID 134664501) is 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid is O=C(O)Cc1[nH]c(=O)cc(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid?
The InChIKey is LTNXMQQMRMJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c10-3-4-1-6(15)14-5(2-7(16)17)8(4)18-9(11,12)13/h1H,2-3H2,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid?
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid has a molecular weight of 285.61 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid is sourced from PubChem (CID 134664501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).