2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid

C10H7ClF5NO3 — CID 118832558

IUPAC2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ncc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7ClF5NO3/c11-2-5-4(1-7(18)19)8(9(12)13)6(3-17-5)20-10(14,15)16/h3,9H,1-2H2,(H,18,19)
InChIKeyOXJPWIMIWVTIMN-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.28
Rot. Bonds5

About 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 118832558) has the molecular formula C10H7ClF5NO3 and a molecular weight of 319.61 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID118832558
Molecular FormulaC10H7ClF5NO3
Molecular Weight319.61 g/mol
Exact Mass319.00
IUPAC Name2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ncc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7ClF5NO3/c11-2-5-4(1-7(18)19)8(9(12)13)6(3-17-5)20-10(14,15)16/h3,9H,1-2H2,(H,18,19)
InChIKeyOXJPWIMIWVTIMN-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-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781
2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646
3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134678961
2-[6-(chloromethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670662
2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118821286
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134672974
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118804360
[4-(difluoromethyl)-2-fluoro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 118846428
[4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134672695
4-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)pyridin-2-amine
CID 119015246

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 118832558) is 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1c(CCl)ncc(OC(F)(F)F)c1C(F)F.
What is the InChIKey of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is OXJPWIMIWVTIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO3/c11-2-5-4(1-7(18)19)8(9(12)13)6(3-17-5)20-10(14,15)16/h3,9H,1-2H2,(H,18,19).
What are the key properties of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(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)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118832558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).