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

C9H7ClF3NO4 — CID 134667110

IUPAC2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(OC(F)(F)F)cc(CCl)[nH]c1=O
InChIInChI=1S/C9H7ClF3NO4/c10-3-4-1-6(18-9(11,12)13)5(2-7(15)16)8(17)14-4/h1H,2-3H2,(H,14,17)(H,15,16)
InChIKeyWHPCEKIWDCIPIW-UHFFFAOYSA-N
MW285.61 g/mol
LogP1.64
Rot. Bonds4

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

2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid (PubChem CID 134667110) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
PubChem CID134667110
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(OC(F)(F)F)cc(CCl)[nH]c1=O
InChIInChI=1S/C9H7ClF3NO4/c10-3-4-1-6(18-9(11,12)13)5(2-7(15)16)8(17)14-4/h1H,2-3H2,(H,14,17)(H,15,16)
InChIKeyWHPCEKIWDCIPIW-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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Related Compounds

6-(chloromethyl)-3-methoxy-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111759
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 118821305
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
2-[3-(aminomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 134681343
methyl 2-[5-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134663085
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
methyl 2-[6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134662199
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[2-amino-6-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119003450
2-[6-methoxy-2-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670018

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid (CID 134667110) is 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c(OC(F)(F)F)cc(CCl)[nH]c1=O.
What is the InChIKey of 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
The InChIKey is WHPCEKIWDCIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c10-3-4-1-6(18-9(11,12)13)5(2-7(15)16)8(17)14-4/h1H,2-3H2,(H,14,17)(H,15,16).
What are the key properties of 2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-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-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 134667110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).