2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid

C9H7ClF2INO2 — CID 130087649

IUPAC2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(CCl)nc1I
InChIInChI=1S/C9H7ClF2INO2/c10-3-4-1-5(8(11)12)6(2-7(15)16)9(13)14-4/h1,8H,2-3H2,(H,15,16)
InChIKeyZDEOOXRMBAJPSN-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.99
Rot. Bonds4

About 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid

2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid (PubChem CID 130087649) has the molecular formula C9H7ClF2INO2 and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
PubChem CID130087649
Molecular FormulaC9H7ClF2INO2
Molecular Weight361.51 g/mol
Exact Mass360.92
IUPAC Name2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(CCl)nc1I
InChIInChI=1S/C9H7ClF2INO2/c10-3-4-1-5(8(11)12)6(2-7(15)16)9(13)14-4/h1,8H,2-3H2,(H,15,16)
InChIKeyZDEOOXRMBAJPSN-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082399
2-[5-chloro-4-(difluoromethyl)-6-iodo-2-pyridinyl]acetic acid
CID 130073451
2-[6-(chloromethyl)-5-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 118821411
2-[4-(difluoromethyl)-5-ethyl-6-iodo-2-pyridinyl]acetate
CID 171922375
2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119000555
2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
CID 130082063
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118843963
2-[6-chloro-2-(difluoromethyl)-4-iodo-3-pyridinyl]acetic acid
CID 130073442
2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130070813
6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-iodopyridine
CID 130080047

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid (CID 130087649) is 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid is O=C(O)Cc1c(C(F)F)cc(CCl)nc1I.
What is the InChIKey of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid?
The InChIKey is ZDEOOXRMBAJPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2INO2/c10-3-4-1-5(8(11)12)6(2-7(15)16)9(13)14-4/h1,8H,2-3H2,(H,15,16).
What are the key properties of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid?
2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-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-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid is sourced from PubChem (CID 130087649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).