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

C9H9ClF2N2O2 — CID 130107704

IUPAC2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESNc1cnc(C(F)F)c(CCl)c1CC(=O)O
InChIInChI=1S/C9H9ClF2N2O2/c10-2-5-4(1-7(15)16)6(13)3-14-8(5)9(11)12/h3,9H,1-2,13H2,(H,15,16)
InChIKeyYLIYTFUBSANPAI-UHFFFAOYSA-N
MW250.63 g/mol
LogP1.97
Rot. Bonds4

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

2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 130107704) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
PubChem CID130107704
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Name2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESNc1cnc(C(F)F)c(CCl)c1CC(=O)O
InChIInChI=1S/C9H9ClF2N2O2/c10-2-5-4(1-7(15)16)6(13)3-14-8(5)9(11)12/h3,9H,1-2,13H2,(H,15,16)
InChIKeyYLIYTFUBSANPAI-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-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid
CID 130082407
2-[5-amino-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134673428
2-[4-amino-2-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118829164
2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134683944
2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
2-[4-amino-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134673432
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylic acid
CID 130087556
2-[3-bromo-2-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetic acid
CID 130110518
2-[5-(aminomethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 133101306
3-(chloromethyl)-2-(difluoromethyl)-5-methylpyridin-4-amine
CID 130106398
2-[5-bromo-3-chloro-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130108376
2-[3-bromo-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetic acid
CID 130068464

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid (CID 130107704) is 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid is Nc1cnc(C(F)F)c(CCl)c1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is YLIYTFUBSANPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c10-2-5-4(1-7(15)16)6(13)3-14-8(5)9(11)12/h3,9H,1-2,13H2,(H,15,16).
What are the key properties of 2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-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-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 130107704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).