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

C9H7Cl2F2NO2 — CID 130075781

IUPAC2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ncc(Cl)c1C(F)F
InChIInChI=1S/C9H7Cl2F2NO2/c10-2-6-4(1-7(15)16)8(9(12)13)5(11)3-14-6/h3,9H,1-2H2,(H,15,16)
InChIKeyCXLAZMMAFHGACR-UHFFFAOYSA-N
MW270.06 g/mol
LogP3.04
Rot. Bonds4

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

2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 130075781) has the molecular formula C9H7Cl2F2NO2 and a molecular weight of 270.06 g/mol. Its IUPAC name is 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID130075781
Molecular FormulaC9H7Cl2F2NO2
Molecular Weight270.06 g/mol
Exact Mass268.98
IUPAC Name2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ncc(Cl)c1C(F)F
InChIInChI=1S/C9H7Cl2F2NO2/c10-2-6-4(1-7(15)16)8(9(12)13)5(11)3-14-6/h3,9H,1-2H2,(H,15,16)
InChIKeyCXLAZMMAFHGACR-UHFFFAOYSA-N
XLogP3.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 53.04
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)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646
methyl 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134675139
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[3-chloro-5-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075764
2-[5-chloro-3-cyano-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130071413
2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118821286
2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 130082414
2-[5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082416
2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetic acid
CID 130090617
methyl 2-[3,5-dichloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134683841
2-(bromomethyl)-5-chloro-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118849606

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid (CID 130075781) is 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1c(CCl)ncc(Cl)c1C(F)F.
What is the InChIKey of 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is CXLAZMMAFHGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F2NO2/c10-2-6-4(1-7(15)16)8(9(12)13)5(11)3-14-6/h3,9H,1-2H2,(H,15,16).
What are the key properties of 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 270.06 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 130075781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).