benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate

C22H18F2INO2 — CID 162410645

IUPACbenzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate
SMILESO=C(NC(c1ccccc1)(c1ccccc1F)C(F)I)OCc1ccccc1
InChIInChI=1S/C22H18F2INO2/c23-19-14-8-7-13-18(19)22(20(24)25,17-11-5-2-6-12-17)26-21(27)28-15-16-9-3-1-4-10-16/h1-14,20H,15H2,(H,26,27)
InChIKeyQWFAFXVWKIWSFB-UHFFFAOYSA-N
MW493.29 g/mol
LogP5.73
Rot. Bonds6

About benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate

benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate (PubChem CID 162410645) has the molecular formula C22H18F2INO2 and a molecular weight of 493.29 g/mol. Its IUPAC name is benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate
PubChem CID162410645
Molecular FormulaC22H18F2INO2
Molecular Weight493.29 g/mol
Exact Mass493.04
IUPAC Namebenzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate
SMILESO=C(NC(c1ccccc1)(c1ccccc1F)C(F)I)OCc1ccccc1
InChIInChI=1S/C22H18F2INO2/c23-19-14-8-7-13-18(19)22(20(24)25,17-11-5-2-6-12-17)26-21(27)28-15-16-9-3-1-4-10-16/h1-14,20H,15H2,(H,26,27)
InChIKeyQWFAFXVWKIWSFB-UHFFFAOYSA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.29
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate (CID 162410645) is benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate is O=C(NC(c1ccccc1)(c1ccccc1F)C(F)I)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate?
The InChIKey is QWFAFXVWKIWSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2INO2/c23-19-14-8-7-13-18(19)22(20(24)25,17-11-5-2-6-12-17)26-21(27)28-15-16-9-3-1-4-10-16/h1-14,20H,15H2,(H,26,27).
What are the key properties of benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate?
benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate has a molecular weight of 493.29 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate is sourced from PubChem (CID 162410645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).