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

C9H6ClF3INO3 — CID 118826870

IUPAC2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(I)nc(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H6ClF3INO3/c10-3-5-8(18-9(11,12)13)4(2-7(16)17)1-6(14)15-5/h1H,2-3H2,(H,16,17)
InChIKeyOJUOFLHQEXHDOH-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.95
Rot. Bonds4

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

2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid (PubChem CID 118826870) has the molecular formula C9H6ClF3INO3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
PubChem CID118826870
Molecular FormulaC9H6ClF3INO3
Molecular Weight395.50 g/mol
Exact Mass394.90
IUPAC Name2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(I)nc(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H6ClF3INO3/c10-3-5-8(18-9(11,12)13)4(2-7(16)17)1-6(14)15-5/h1H,2-3H2,(H,16,17)
InChIKeyOJUOFLHQEXHDOH-UHFFFAOYSA-N
XLogP2.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-iodo-2-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134664641
2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134671824
2-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110
2-[6-iodo-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679267
2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835497
2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850021
ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681233
2-[2-iodo-3-methoxy-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134675739
2-[4-amino-6-chloro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118811812
2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118840435
2-[6-iodo-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660035
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid (CID 118826870) is 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid is O=C(O)Cc1cc(I)nc(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The InChIKey is OJUOFLHQEXHDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3INO3/c10-3-5-8(18-9(11,12)13)4(2-7(16)17)1-6(14)15-5/h1H,2-3H2,(H,16,17).
What are the key properties of 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid is sourced from PubChem (CID 118826870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).