ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate

C13H16FIO3 — CID 164526858

IUPACethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc([C@@](C)(I)OCC)c1
InChIInChI=1S/C13H16FIO3/c1-4-17-12(16)9-6-10(8-11(14)7-9)13(3,15)18-5-2/h6-8H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyGQRXGRJZOFOARN-ZDUSSCGKSA-N
MW366.17 g/mol
LogP3.65
Rot. Bonds5

About ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate

ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate (PubChem CID 164526858) has the molecular formula C13H16FIO3 and a molecular weight of 366.17 g/mol. Its IUPAC name is ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate
PubChem CID164526858
Molecular FormulaC13H16FIO3
Molecular Weight366.17 g/mol
Exact Mass366.01
IUPAC Nameethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc([C@@](C)(I)OCC)c1
InChIInChI=1S/C13H16FIO3/c1-4-17-12(16)9-6-10(8-11(14)7-9)13(3,15)18-5-2/h6-8H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyGQRXGRJZOFOARN-ZDUSSCGKSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
diethyl 5-[(3,5-difluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26206675
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate
CID 166482851
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate?
The IUPAC name of ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate (CID 164526858) is ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate?
The canonical SMILES for ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate is CCOC(=O)c1cc(F)cc([C@@](C)(I)OCC)c1.
What is the InChIKey of ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate?
The InChIKey is GQRXGRJZOFOARN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FIO3/c1-4-17-12(16)9-6-10(8-11(14)7-9)13(3,15)18-5-2/h6-8H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate?
ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate has a molecular weight of 366.17 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate is sourced from PubChem (CID 164526858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).