2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid

C9H6F3IO3 — CID 170998285

IUPAC2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(I)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3IO3/c10-9(11,12)16-7-3-5(4-8(14)15)1-2-6(7)13/h1-3H,4H2,(H,14,15)
InChIKeyVQVWVMYYNNQGDT-UHFFFAOYSA-N
MW346.04 g/mol
LogP2.82
Rot. Bonds3

About 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid

2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 170998285) has the molecular formula C9H6F3IO3 and a molecular weight of 346.04 g/mol. Its IUPAC name is 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID170998285
Molecular FormulaC9H6F3IO3
Molecular Weight346.04 g/mol
Exact Mass345.93
IUPAC Name2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(I)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3IO3/c10-9(11,12)16-7-3-5(4-8(14)15)1-2-6(7)13/h1-3H,4H2,(H,14,15)
InChIKeyVQVWVMYYNNQGDT-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.04
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998831
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883200
1,4-diiodo-2-(trifluoromethoxy)benzene
CID 146764437
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461
2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670201
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134618210

Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid (CID 170998285) is 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid is O=C(O)Cc1ccc(I)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is VQVWVMYYNNQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO3/c10-9(11,12)16-7-3-5(4-8(14)15)1-2-6(7)13/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid?
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 346.04 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 170998285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).