2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid

C10H6ClF6NO3 — CID 118835497

IUPAC2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)c(OC(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C10H6ClF6NO3/c11-3-4-1-5(2-6(19)20)18-8(9(12,13)14)7(4)21-10(15,16)17/h1H,2-3H2,(H,19,20)
InChIKeyAVSANYDFUNBHHB-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid

2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 118835497) has the molecular formula C10H6ClF6NO3 and a molecular weight of 337.60 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID118835497
Molecular FormulaC10H6ClF6NO3
Molecular Weight337.60 g/mol
Exact Mass336.99
IUPAC Name2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)c(OC(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C10H6ClF6NO3/c11-3-4-1-5(2-6(19)20)18-8(9(12,13)14)7(4)21-10(15,16)17/h1H,2-3H2,(H,19,20)
InChIKeyAVSANYDFUNBHHB-UHFFFAOYSA-N
XLogP3.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.36
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-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110
2-[4-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134682200
2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850021
2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134671824
2-[4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134682629
2-[5-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134668050
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870
2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134665410
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680885
[6-iodo-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134677424
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118852040

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 118835497) is 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1cc(CCl)c(OC(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is AVSANYDFUNBHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6NO3/c11-3-4-1-5(2-6(19)20)18-8(9(12,13)14)7(4)21-10(15,16)17/h1H,2-3H2,(H,19,20).
What are the key properties of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 337.60 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 118835497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).