2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid

C9H9ClF2N2O2 — CID 118993183

IUPAC2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid
SMILESNc1nc(CC(=O)O)cc(CCl)c1C(F)F
InChIInChI=1S/C9H9ClF2N2O2/c10-3-4-1-5(2-6(15)16)14-9(13)7(4)8(11)12/h1,8H,2-3H2,(H2,13,14)(H,15,16)
InChIKeyZQENASYTIUVVRE-UHFFFAOYSA-N
MW250.63 g/mol
LogP1.97
Rot. Bonds4

About 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid

2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 118993183) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid
PubChem CID118993183
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Name2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid
SMILESNc1nc(CC(=O)O)cc(CCl)c1C(F)F
InChIInChI=1S/C9H9ClF2N2O2/c10-3-4-1-5(2-6(15)16)14-9(13)7(4)8(11)12/h1,8H,2-3H2,(H2,13,14)(H,15,16)
InChIKeyZQENASYTIUVVRE-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid (CID 118993183) is 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid is Nc1nc(CC(=O)O)cc(CCl)c1C(F)F.
What is the InChIKey of 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is ZQENASYTIUVVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c10-3-4-1-5(2-6(15)16)14-9(13)7(4)8(11)12/h1,8H,2-3H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid?
2-[6-amino-4-(chloromethyl)-5-(difluoromethyl)-2-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-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 118993183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).