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

C9H7ClF3NO2 — CID 130082414

IUPAC2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(CCl)c(C(F)F)c1F
InChIInChI=1S/C9H7ClF3NO2/c10-2-4-3-14-5(1-6(15)16)8(11)7(4)9(12)13/h3,9H,1-2H2,(H,15,16)
InChIKeyIQYIYDOQGFJZJQ-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.52
Rot. Bonds4

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

2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid (PubChem CID 130082414) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
PubChem CID130082414
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(CCl)c(C(F)F)c1F
InChIInChI=1S/C9H7ClF3NO2/c10-2-4-3-14-5(1-6(15)16)8(11)7(4)9(12)13/h3,9H,1-2H2,(H,15,16)
InChIKeyIQYIYDOQGFJZJQ-UHFFFAOYSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-5-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075764
2-[5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082416
2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 118997990
2-bromo-5-(chloromethyl)-4-(difluoromethyl)-3-fluoropyridine
CID 119019587
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetic acid
CID 130090617
2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118821286
2-[6-bromo-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetic acid
CID 119011277
3-chloro-5-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylic acid
CID 130075661
2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781
2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646
2-[4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118823250

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid (CID 130082414) is 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(CCl)c(C(F)F)c1F.
What is the InChIKey of 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid?
The InChIKey is IQYIYDOQGFJZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-2-4-3-14-5(1-6(15)16)8(11)7(4)9(12)13/h3,9H,1-2H2,(H,15,16).
What are the key properties of 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid?
2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid has a molecular weight of 253.61 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid is sourced from PubChem (CID 130082414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).