2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid

C10H7ClF5NO3 — CID 118804360

IUPAC2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(OC(F)(F)F)nc1CCl
InChIInChI=1S/C10H7ClF5NO3/c11-3-6-4(2-8(18)19)5(9(12)13)1-7(17-6)20-10(14,15)16/h1,9H,2-3H2,(H,18,19)
InChIKeyFYRJVFMUHRVYLT-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.28
Rot. Bonds5

About 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 118804360) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID118804360
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Name2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(OC(F)(F)F)nc1CCl
InChIInChI=1S/C10H7ClF5NO3/c11-3-6-4(2-8(18)19)5(9(12)13)1-7(17-6)20-10(14,15)16/h1,9H,2-3H2,(H,18,19)
InChIKeyFYRJVFMUHRVYLT-UHFFFAOYSA-N
XLogP3.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118843963
3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670626
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134675956
2-[4-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134672739
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134671824
2-[6-(chloromethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670662
2-[4-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107709
3-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134663465
2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082399
2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
CID 130087649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 118804360) is 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1c(C(F)F)cc(OC(F)(F)F)nc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is FYRJVFMUHRVYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c11-3-6-4(2-8(18)19)5(9(12)13)1-7(17-6)20-10(14,15)16/h1,9H,2-3H2,(H,18,19).
What are the key properties of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 319.61 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118804360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).