2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid

C9H7ClF2INO2 — CID 130087657

IUPAC2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(C(F)F)c(CCl)cc1I
InChIInChI=1S/C9H7ClF2INO2/c10-3-4-1-5(13)6(2-7(15)16)14-8(4)9(11)12/h1,9H,2-3H2,(H,15,16)
InChIKeyQTFGYBZZQVSMTD-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.99
Rot. Bonds4

About 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid

2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid (PubChem CID 130087657) has the molecular formula C9H7ClF2INO2 and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
PubChem CID130087657
Molecular FormulaC9H7ClF2INO2
Molecular Weight361.51 g/mol
Exact Mass360.92
IUPAC Name2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(C(F)F)c(CCl)cc1I
InChIInChI=1S/C9H7ClF2INO2/c10-3-4-1-5(13)6(2-7(15)16)14-8(4)9(11)12/h1,9H,2-3H2,(H,15,16)
InChIKeyQTFGYBZZQVSMTD-UHFFFAOYSA-N
XLogP2.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(difluoromethyl)-5-hydroxy-3-iodo-2-pyridinyl]acetic acid
CID 118820391
2-[6-(difluoromethyl)-3-iodo-5-methyl-2-pyridinyl]acetic acid
CID 118848636
2-[2-(difluoromethyl)-5,6-diiodo-3-pyridinyl]acetic acid
CID 130100706
2-[6-(difluoromethyl)-5-iodo-3-methyl-2-pyridinyl]acetic acid
CID 130086318
2-[6-(chloromethyl)-2-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 118854250
2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119021321
2-[6-chloro-2-(difluoromethyl)-4-iodo-3-pyridinyl]acetic acid
CID 130073442
2-[2-bromo-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetic acid
CID 118998027
2-chloro-5-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118996818
2-[4-(chloromethyl)-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetic acid
CID 130090627
5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130090507
[6-(aminomethyl)-2-(difluoromethyl)-5-iodo-3-pyridinyl]methanol
CID 118820073

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid (CID 130087657) is 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid is O=C(O)Cc1nc(C(F)F)c(CCl)cc1I.
What is the InChIKey of 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid?
The InChIKey is QTFGYBZZQVSMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2INO2/c10-3-4-1-5(13)6(2-7(15)16)14-8(4)9(11)12/h1,9H,2-3H2,(H,15,16).
What are the key properties of 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid?
2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid has a molecular weight of 361.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid is sourced from PubChem (CID 130087657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).