3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C12H10F3IN2O2 — CID 118953432

IUPAC3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESO=C(OCCCI)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C12H10F3IN2O2/c13-12(14,15)11(17-18-11)9-4-2-8(3-5-9)10(19)20-7-1-6-16/h2-5H,1,6-7H2
InChIKeyWIEHZDQRCILWGY-UHFFFAOYSA-N
MW398.12 g/mol
LogP3.85
Rot. Bonds5

About 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 118953432) has the molecular formula C12H10F3IN2O2 and a molecular weight of 398.12 g/mol. Its IUPAC name is 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

Compound Name3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
PubChem CID118953432
Molecular FormulaC12H10F3IN2O2
Molecular Weight398.12 g/mol
Exact Mass397.97
IUPAC Name3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESO=C(OCCCI)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C12H10F3IN2O2/c13-12(14,15)11(17-18-11)9-4-2-8(3-5-9)10(19)20-7-1-6-16/h2-5H,1,6-7H2
InChIKeyWIEHZDQRCILWGY-UHFFFAOYSA-N
XLogP3.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 167298096
4-iodobutyl 4-nitrobenzoate
CID 11416781
bis[3-[dichloro(methyl)silyl]propyl] benzene-1,4-dicarboxylate
CID 101081557
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-ol
CID 23658815
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
bis(3-trimethylsilyloxypropyl) benzene-1,4-dicarboxylate
CID 11502797

Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The IUPAC name of 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 118953432) is 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.
What is the SMILES notation for 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The canonical SMILES for 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is O=C(OCCCI)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The InChIKey is WIEHZDQRCILWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IN2O2/c13-12(14,15)11(17-18-11)9-4-2-8(3-5-9)10(19)20-7-1-6-16/h2-5H,1,6-7H2.
What are the key properties of 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 398.12 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 118953432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).