cyclopropyl 2,4,5-trifluoro-3-iodobenzoate

C10H6F3IO2 — CID 18364192

IUPACcyclopropyl 2,4,5-trifluoro-3-iodobenzoate
SMILESO=C(OC1CC1)c1cc(F)c(F)c(I)c1F
InChIInChI=1S/C10H6F3IO2/c11-6-3-5(7(12)9(14)8(6)13)10(15)16-4-1-2-4/h3-4H,1-2H2
InChIKeyARGJGXXZGVKDQX-UHFFFAOYSA-N
MW342.05 g/mol
LogP3.03
Rot. Bonds2

About cyclopropyl 2,4,5-trifluoro-3-iodobenzoate

cyclopropyl 2,4,5-trifluoro-3-iodobenzoate (PubChem CID 18364192) has the molecular formula C10H6F3IO2 and a molecular weight of 342.05 g/mol. Its IUPAC name is cyclopropyl 2,4,5-trifluoro-3-iodobenzoate.

Molecular Properties

Compound Namecyclopropyl 2,4,5-trifluoro-3-iodobenzoate
PubChem CID18364192
Molecular FormulaC10H6F3IO2
Molecular Weight342.05 g/mol
Exact Mass341.94
IUPAC Namecyclopropyl 2,4,5-trifluoro-3-iodobenzoate
SMILESO=C(OC1CC1)c1cc(F)c(F)c(I)c1F
InChIInChI=1S/C10H6F3IO2/c11-6-3-5(7(12)9(14)8(6)13)10(15)16-4-1-2-4/h3-4H,1-2H2
InChIKeyARGJGXXZGVKDQX-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2,4,5-trifluoro-3-iodobenzoate?
The IUPAC name of cyclopropyl 2,4,5-trifluoro-3-iodobenzoate (CID 18364192) is cyclopropyl 2,4,5-trifluoro-3-iodobenzoate.
What is the SMILES notation for cyclopropyl 2,4,5-trifluoro-3-iodobenzoate?
The canonical SMILES for cyclopropyl 2,4,5-trifluoro-3-iodobenzoate is O=C(OC1CC1)c1cc(F)c(F)c(I)c1F.
What is the InChIKey of cyclopropyl 2,4,5-trifluoro-3-iodobenzoate?
The InChIKey is ARGJGXXZGVKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3IO2/c11-6-3-5(7(12)9(14)8(6)13)10(15)16-4-1-2-4/h3-4H,1-2H2.
What are the key properties of cyclopropyl 2,4,5-trifluoro-3-iodobenzoate?
cyclopropyl 2,4,5-trifluoro-3-iodobenzoate has a molecular weight of 342.05 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2,4,5-trifluoro-3-iodobenzoate is sourced from PubChem (CID 18364192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).