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

C10H7ClF5NO2 — CID 118843963

IUPAC2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(C(F)(F)F)nc1CCl
InChIInChI=1S/C10H7ClF5NO2/c11-3-6-4(2-8(18)19)5(9(12)13)1-7(17-6)10(14,15)16/h1,9H,2-3H2,(H,18,19)
InChIKeyIMOPXKZZJBZRGU-UHFFFAOYSA-N
MW303.61 g/mol
LogP3.40
Rot. Bonds4

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

2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 118843963) has the molecular formula C10H7ClF5NO2 and a molecular weight of 303.61 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID118843963
Molecular FormulaC10H7ClF5NO2
Molecular Weight303.61 g/mol
Exact Mass303.01
IUPAC Name2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(C(F)(F)F)nc1CCl
InChIInChI=1S/C10H7ClF5NO2/c11-3-6-4(2-8(18)19)5(9(12)13)1-7(17-6)10(14,15)16/h1,9H,2-3H2,(H,18,19)
InChIKeyIMOPXKZZJBZRGU-UHFFFAOYSA-N
XLogP3.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118804360
3-(chloromethyl)-4-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)pyridine
CID 130082120
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
2-[4-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118824053
2-[4-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107709
2-[6-(chloromethyl)-5-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 118821411
2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 119019464
[2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]methanol
CID 118843740
2-[6-(chloromethyl)-3-(difluoromethyl)-5-methyl-2-pyridinyl]acetic acid
CID 118826893
2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 133103853
2-[4-cyano-3-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 118843963) is 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1c(C(F)F)cc(C(F)(F)F)nc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is IMOPXKZZJBZRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO2/c11-3-6-4(2-8(18)19)5(9(12)13)1-7(17-6)10(14,15)16/h1,9H,2-3H2,(H,18,19).
What are the key properties of 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 303.61 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118843963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).