4,4,4-trifluoro-2-iodobutanoic acid

C4H4F3IO2 — CID 19436674

IUPAC4,4,4-trifluoro-2-iodobutanoic acid
SMILESO=C(O)C(I)CC(F)(F)F
InChIInChI=1S/C4H4F3IO2/c5-4(6,7)1-2(8)3(9)10/h2H,1H2,(H,9,10)
InChIKeyPTSAVQDDFBPJOO-UHFFFAOYSA-N
MW267.97 g/mol
LogP1.83
Rot. Bonds2

About 4,4,4-trifluoro-2-iodobutanoic acid

4,4,4-trifluoro-2-iodobutanoic acid (PubChem CID 19436674) has the molecular formula C4H4F3IO2 and a molecular weight of 267.97 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-iodobutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-iodobutanoic acid
PubChem CID19436674
Molecular FormulaC4H4F3IO2
Molecular Weight267.97 g/mol
Exact Mass267.92
IUPAC Name4,4,4-trifluoro-2-iodobutanoic acid
SMILESO=C(O)C(I)CC(F)(F)F
InChIInChI=1S/C4H4F3IO2/c5-4(6,7)1-2(8)3(9)10/h2H,1H2,(H,9,10)
InChIKeyPTSAVQDDFBPJOO-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.97
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,4,4-tetrafluorobutanoic acid
CID 24794893
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
CID 11435220
4,4,4-trifluoro-2-(2-fluoropropan-2-yl)butanoic acid
CID 84776651
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
2-iodobutanedioic acid
CID 21453258
(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
CID 140641389
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
CID 141312827
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
CID 22270252
(3S)-1,1,1-trifluoro-3-iodobutane
CID 95036326

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-iodobutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-iodobutanoic acid (CID 19436674) is 4,4,4-trifluoro-2-iodobutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-iodobutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-iodobutanoic acid is O=C(O)C(I)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-iodobutanoic acid?
The InChIKey is PTSAVQDDFBPJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3IO2/c5-4(6,7)1-2(8)3(9)10/h2H,1H2,(H,9,10).
What are the key properties of 4,4,4-trifluoro-2-iodobutanoic acid?
4,4,4-trifluoro-2-iodobutanoic acid has a molecular weight of 267.97 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-iodobutanoic acid is sourced from PubChem (CID 19436674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).