benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate

C16H14FIN2O2 — CID 169472949

IUPACbenzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1c(I)ccnc1F)OCc1ccccc1
InChIInChI=1S/C16H14FIN2O2/c17-15-13(14(18)8-10-19-15)7-4-9-20-16(21)22-11-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
InChIKeySAFFYTCHKPHMOB-UHFFFAOYSA-N
MW412.20 g/mol
LogP3.76
Rot. Bonds5

About benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate

benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate (PubChem CID 169472949) has the molecular formula C16H14FIN2O2 and a molecular weight of 412.20 g/mol. Its IUPAC name is benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate
PubChem CID169472949
Molecular FormulaC16H14FIN2O2
Molecular Weight412.20 g/mol
Exact Mass412.01
IUPAC Namebenzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1c(I)ccnc1F)OCc1ccccc1
InChIInChI=1S/C16H14FIN2O2/c17-15-13(14(18)8-10-19-15)7-4-9-20-16(21)22-11-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
InChIKeySAFFYTCHKPHMOB-UHFFFAOYSA-N
XLogP3.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(2-fluoro-6-methylphenyl)prop-2-enyl]carbamate
CID 169471121
benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
benzyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 146295191
benzyl N-[3-(3-amino-2-pyridinyl)prop-2-enyl]carbamate
CID 169471041
benzyl N-[3-[4-(hydroxymethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 169471365
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(6-aminoquinoxalin-5-yl)prop-2-enyl]carbamate
CID 169472384
benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate
CID 169472805
benzyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169472638
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
CID 169471267
benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
CID 169471067
benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
CID 169472229

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate (CID 169472949) is benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate is O=C(NCC=Cc1c(I)ccnc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is SAFFYTCHKPHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN2O2/c17-15-13(14(18)8-10-19-15)7-4-9-20-16(21)22-11-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21).
What are the key properties of benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate?
benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 412.20 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).