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

C10H7ClF5NO3 — CID 134671824

IUPAC2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)nc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C10H7ClF5NO3/c11-3-5-1-4(2-6(18)19)8(20-10(14,15)16)7(17-5)9(12)13/h1,9H,2-3H2,(H,18,19)
InChIKeyXIAFJVNRMKGUKO-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.28
Rot. Bonds5

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

2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid (PubChem CID 134671824) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
PubChem CID134671824
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Name2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)nc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C10H7ClF5NO3/c11-3-5-1-4(2-6(18)19)8(20-10(14,15)16)7(17-5)9(12)13/h1,9H,2-3H2,(H,18,19)
InChIKeyXIAFJVNRMKGUKO-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-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110
2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680885
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835497
2-[4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134682629
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118852040
2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130070813
2-[6-(chloromethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670662
2-[4-(chloromethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134670584
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850021

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid (CID 134671824) is 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid is O=C(O)Cc1cc(CCl)nc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The InChIKey is XIAFJVNRMKGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c11-3-5-1-4(2-6(18)19)8(20-10(14,15)16)7(17-5)9(12)13/h1,9H,2-3H2,(H,18,19).
What are the key properties of 2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-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-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134671824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).