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

C9H9ClF2N2O2 — CID 119020769

IUPAC2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESNc1ncc(CCl)c(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H9ClF2N2O2/c10-2-4-3-14-9(13)7(8(11)12)5(4)1-6(15)16/h3,8H,1-2H2,(H2,13,14)(H,15,16)
InChIKeyXJPMQPYQUGYQOB-UHFFFAOYSA-N
MW250.63 g/mol
LogP1.97
Rot. Bonds4

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

2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 119020769) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
PubChem CID119020769
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Name2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESNc1ncc(CCl)c(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H9ClF2N2O2/c10-2-4-3-14-9(13)7(8(11)12)5(4)1-6(15)16/h3,8H,1-2H2,(H2,13,14)(H,15,16)
InChIKeyXJPMQPYQUGYQOB-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-[5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082416
6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130107574
2-[2-amino-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119023577
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetic acid
CID 130090617
2-[3-chloro-5-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075764
2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 130082414
2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130107704
2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646
2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781
3-bromo-5-(chloromethyl)-4-(difluoromethyl)pyridin-2-amine
CID 130101929
methyl 2-[6-amino-5-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134677170
2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid (CID 119020769) is 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid is Nc1ncc(CCl)c(CC(=O)O)c1C(F)F.
What is the InChIKey of 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is XJPMQPYQUGYQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c10-2-4-3-14-9(13)7(8(11)12)5(4)1-6(15)16/h3,8H,1-2H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid?
2-[2-amino-5-(chloromethyl)-3-(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-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 119020769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).