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

C9H8ClF2NO3 — CID 118815646

IUPAC2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ncc(O)c1C(F)F
InChIInChI=1S/C9H8ClF2NO3/c10-2-5-4(1-7(15)16)8(9(11)12)6(14)3-13-5/h3,9,14H,1-2H2,(H,15,16)
InChIKeyTWVJKGCNVAKMNC-UHFFFAOYSA-N
MW251.62 g/mol
LogP2.09
Rot. Bonds4

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

2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid (PubChem CID 118815646) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
PubChem CID118815646
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Name2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ncc(O)c1C(F)F
InChIInChI=1S/C9H8ClF2NO3/c10-2-5-4(1-7(15)16)8(9(11)12)6(14)3-13-5/h3,9,14H,1-2H2,(H,15,16)
InChIKeyTWVJKGCNVAKMNC-UHFFFAOYSA-N
XLogP2.09
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 52.09
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-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 130085015
ethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetate
CID 133101946
2-[3-chloro-5-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075764
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-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetic acid
CID 130090617
2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
methyl 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134675139
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104193

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid (CID 118815646) is 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid is O=C(O)Cc1c(CCl)ncc(O)c1C(F)F.
What is the InChIKey of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid?
The InChIKey is TWVJKGCNVAKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c10-2-5-4(1-7(15)16)8(9(11)12)6(14)3-13-5/h3,9,14H,1-2H2,(H,15,16).
What are the key properties of 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid?
2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid has a molecular weight of 251.62 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid is sourced from PubChem (CID 118815646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).