3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid

C10H6ClF2IO4 — CID 156523074

IUPAC3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid
SMILESO=C(OCC(F)(F)C(=O)O)c1ccc(Cl)c(I)c1
InChIInChI=1S/C10H6ClF2IO4/c11-6-2-1-5(3-7(6)14)8(15)18-4-10(12,13)9(16)17/h1-3H,4H2,(H,16,17)
InChIKeyHNBIPDWFEHYVLE-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid

3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid (PubChem CID 156523074) has the molecular formula C10H6ClF2IO4 and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid
PubChem CID156523074
Molecular FormulaC10H6ClF2IO4
Molecular Weight390.51 g/mol
Exact Mass389.90
IUPAC Name3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid
SMILESO=C(OCC(F)(F)C(=O)O)c1ccc(Cl)c(I)c1
InChIInChI=1S/C10H6ClF2IO4/c11-6-2-1-5(3-7(6)14)8(15)18-4-10(12,13)9(16)17/h1-3H,4H2,(H,16,17)
InChIKeyHNBIPDWFEHYVLE-UHFFFAOYSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.82
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-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
CID 158054837
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
4-chloro-3-iodobenzoyl chloride
CID 57349940
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517
(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate
CID 71924047
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
(2S)-2-amino-2-(4-chloro-3-iodophenyl)propanoic acid
CID 130701560
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
3-chloro-4-iodobenzoic acid
CID 18953341
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
2-oxopropyl 3,4-dichlorobenzoate
CID 954374

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid?
The IUPAC name of 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid (CID 156523074) is 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid is O=C(OCC(F)(F)C(=O)O)c1ccc(Cl)c(I)c1.
What is the InChIKey of 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid?
The InChIKey is HNBIPDWFEHYVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2IO4/c11-6-2-1-5(3-7(6)14)8(15)18-4-10(12,13)9(16)17/h1-3H,4H2,(H,16,17).
What are the key properties of 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid?
3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid has a molecular weight of 390.51 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid is sourced from PubChem (CID 156523074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).