2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid

C9H9ClF2N2O2 — CID 119021321

IUPAC2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESNc1nc(C(F)F)c(CC(=O)O)cc1CCl
InChIInChI=1S/C9H9ClF2N2O2/c10-3-5-1-4(2-6(15)16)7(8(11)12)14-9(5)13/h1,8H,2-3H2,(H2,13,14)(H,15,16)
InChIKeyIJYGSUZJXCTHKN-UHFFFAOYSA-N
MW250.63 g/mol
LogP1.97
Rot. Bonds4

About 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid

2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 119021321) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID119021321
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Name2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESNc1nc(C(F)F)c(CC(=O)O)cc1CCl
InChIInChI=1S/C9H9ClF2N2O2/c10-3-5-1-4(2-6(15)16)7(8(11)12)14-9(5)13/h1,8H,2-3H2,(H2,13,14)(H,15,16)
InChIKeyIJYGSUZJXCTHKN-UHFFFAOYSA-N
XLogP1.97
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 51.97
H-Bond Donors ≤ 52
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)-2-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 118854250
2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
CID 130087657
2-[6-amino-3-chloro-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 134661764
2-[6-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 119004828
2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107363
ethyl 2-[6-amino-5-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134664484
ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134674485
2-[2-(difluoromethyl)-5,6-diiodo-3-pyridinyl]acetic acid
CID 130100706
2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
2-[6-(aminomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 118853815
2-chloro-5-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118996818
methyl 2-[6-amino-5-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134683935

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (CID 119021321) is 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is Nc1nc(C(F)F)c(CC(=O)O)cc1CCl.
What is the InChIKey of 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is IJYGSUZJXCTHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c10-3-5-1-4(2-6(15)16)7(8(11)12)14-9(5)13/h1,8H,2-3H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 250.63 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 119021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).