2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid

C9H4F6INO3 — CID 118850021

IUPAC2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(I)c(OC(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C9H4F6INO3/c10-8(11,12)7-6(20-9(13,14)15)4(16)1-3(17-7)2-5(18)19/h1H,2H2,(H,18,19)
InChIKeySBJCKCPNJYOPTK-UHFFFAOYSA-N
MW415.03 g/mol
LogP3.23
Rot. Bonds3

About 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid

2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 118850021) has the molecular formula C9H4F6INO3 and a molecular weight of 415.03 g/mol. Its IUPAC name is 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID118850021
Molecular FormulaC9H4F6INO3
Molecular Weight415.03 g/mol
Exact Mass414.91
IUPAC Name2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(I)c(OC(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C9H4F6INO3/c10-8(11,12)7-6(20-9(13,14)15)4(16)1-3(17-7)2-5(18)19/h1H,2H2,(H,18,19)
InChIKeySBJCKCPNJYOPTK-UHFFFAOYSA-N
XLogP3.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.03
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134682200
2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835497
2-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110
2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680885
2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134671824
2-[6-iodo-2-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134664641
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870
[6-iodo-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134677424
[6-iodo-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanamine
CID 134666814
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118852040
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
2-[3-fluoro-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134659573

Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 118850021) is 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1cc(I)c(OC(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is SBJCKCPNJYOPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6INO3/c10-8(11,12)7-6(20-9(13,14)15)4(16)1-3(17-7)2-5(18)19/h1H,2H2,(H,18,19).
What are the key properties of 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 415.03 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 118850021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).