2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid

C8H4BrF3INO3 — CID 118811704

IUPAC2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(OC(F)(F)F)c(I)c1Br
InChIInChI=1S/C8H4BrF3INO3/c9-5-3(1-4(15)16)2-14-7(6(5)13)17-8(10,11)12/h2H,1H2,(H,15,16)
InChIKeyNHTXVCJBDLXGTJ-UHFFFAOYSA-N
MW425.93 g/mol
LogP2.97
Rot. Bonds3

About 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 118811704) has the molecular formula C8H4BrF3INO3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID118811704
Molecular FormulaC8H4BrF3INO3
Molecular Weight425.93 g/mol
Exact Mass424.84
IUPAC Name2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(OC(F)(F)F)c(I)c1Br
InChIInChI=1S/C8H4BrF3INO3/c9-5-3(1-4(15)16)2-14-7(6(5)13)17-8(10,11)12/h2H,1H2,(H,15,16)
InChIKeyNHTXVCJBDLXGTJ-UHFFFAOYSA-N
XLogP2.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.97
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

4,5-dibromo-3-iodo-2-(trifluoromethoxy)pyridine
CID 118817438
2-[4-iodo-5-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134680637
2-[4-(aminomethyl)-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118824185
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134663634
2-[5-(aminomethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134668988
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
2-[5-fluoro-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134680429
[4-bromo-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 131570412
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
5-(fluoromethyl)-4-iodo-2-(trifluoromethoxy)pyridin-3-ol
CID 130111324
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
[5-bromo-4-chloro-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 131607030

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 118811704) is 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1cnc(OC(F)(F)F)c(I)c1Br.
What is the InChIKey of 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is NHTXVCJBDLXGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3INO3/c9-5-3(1-4(15)16)2-14-7(6(5)13)17-8(10,11)12/h2H,1H2,(H,15,16).
What are the key properties of 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 425.93 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).