benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate

C24H21FINO2 — CID 162410642

IUPACbenzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate
SMILESC=Cc1ccc(C(NC(=O)OCc2ccccc2)(c2ccccc2)C(F)I)cc1
InChIInChI=1S/C24H21FINO2/c1-2-18-13-15-21(16-14-18)24(22(25)26,20-11-7-4-8-12-20)27-23(28)29-17-19-9-5-3-6-10-19/h2-16,22H,1,17H2,(H,27,28)
InChIKeyGGHBFUKQZPDKQY-UHFFFAOYSA-N
MW501.34 g/mol
LogP6.23
Rot. Bonds7

About benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate

benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate (PubChem CID 162410642) has the molecular formula C24H21FINO2 and a molecular weight of 501.34 g/mol. Its IUPAC name is benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate
PubChem CID162410642
Molecular FormulaC24H21FINO2
Molecular Weight501.34 g/mol
Exact Mass501.06
IUPAC Namebenzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate
SMILESC=Cc1ccc(C(NC(=O)OCc2ccccc2)(c2ccccc2)C(F)I)cc1
InChIInChI=1S/C24H21FINO2/c1-2-18-13-15-21(16-14-18)24(22(25)26,20-11-7-4-8-12-20)27-23(28)29-17-19-9-5-3-6-10-19/h2-16,22H,1,17H2,(H,27,28)
InChIKeyGGHBFUKQZPDKQY-UHFFFAOYSA-N
XLogP6.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 56.23
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-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate (CID 162410642) is benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate is C=Cc1ccc(C(NC(=O)OCc2ccccc2)(c2ccccc2)C(F)I)cc1.
What is the InChIKey of benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate?
The InChIKey is GGHBFUKQZPDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FINO2/c1-2-18-13-15-21(16-14-18)24(22(25)26,20-11-7-4-8-12-20)27-23(28)29-17-19-9-5-3-6-10-19/h2-16,22H,1,17H2,(H,27,28).
What are the key properties of benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate?
benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate has a molecular weight of 501.34 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-ethenylphenyl)-2-fluoro-2-iodo-1-phenylethyl]carbamate is sourced from PubChem (CID 162410642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).