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

C10H8F3IO2 — CID 91883200

IUPAC2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(F)(F)F)c(I)c1
InChIInChI=1S/C10H8F3IO2/c11-10(12,13)5-7-2-1-6(3-8(7)14)4-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyKSLMILDSWDPVMY-UHFFFAOYSA-N
MW344.07 g/mol
LogP3.02
Rot. Bonds3

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

2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid (PubChem CID 91883200) has the molecular formula C10H8F3IO2 and a molecular weight of 344.07 g/mol. Its IUPAC name is 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
PubChem CID91883200
Molecular FormulaC10H8F3IO2
Molecular Weight344.07 g/mol
Exact Mass343.95
IUPAC Name2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(F)(F)F)c(I)c1
InChIInChI=1S/C10H8F3IO2/c11-10(12,13)5-7-2-1-6(3-8(7)14)4-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyKSLMILDSWDPVMY-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285
2,5-bis(2,2,2-trifluoroethyl)benzoic acid
CID 87232207
2-[3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 88925374
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
5-hydroxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 91883399
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
potassium 2-(4-amino-3,5-diiodophenyl)acetic acid
CID 54609109
4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
CID 175262025
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid (CID 91883200) is 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid is O=C(O)Cc1ccc(CC(F)(F)F)c(I)c1.
What is the InChIKey of 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid?
The InChIKey is KSLMILDSWDPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO2/c11-10(12,13)5-7-2-1-6(3-8(7)14)4-9(15)16/h1-3H,4-5H2,(H,15,16).
What are the key properties of 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid?
2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid has a molecular weight of 344.07 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid is sourced from PubChem (CID 91883200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).