5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid

C12H12F3IO4 — CID 82995562

IUPAC5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESO=C(O)c1cc(I)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H12F3IO4/c13-12(14,15)7-19-4-1-5-20-10-3-2-8(16)6-9(10)11(17)18/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyWROBUAWPIPPAEK-UHFFFAOYSA-N
MW404.12 g/mol
LogP3.34
Rot. Bonds7

About 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid

5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (PubChem CID 82995562) has the molecular formula C12H12F3IO4 and a molecular weight of 404.12 g/mol. Its IUPAC name is 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
PubChem CID82995562
Molecular FormulaC12H12F3IO4
Molecular Weight404.12 g/mol
Exact Mass403.97
IUPAC Name5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESO=C(O)c1cc(I)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H12F3IO4/c13-12(14,15)7-19-4-1-5-20-10-3-2-8(16)6-9(10)11(17)18/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyWROBUAWPIPPAEK-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
5-iodo-2-pentoxybenzoic acid
CID 82996012
5-iodo-2-propoxybenzoic acid
CID 10804556
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928
1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
CID 62073727
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The IUPAC name of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (CID 82995562) is 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is O=C(O)c1cc(I)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The InChIKey is WROBUAWPIPPAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3IO4/c13-12(14,15)7-19-4-1-5-20-10-3-2-8(16)6-9(10)11(17)18/h2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid has a molecular weight of 404.12 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is sourced from PubChem (CID 82995562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).