benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate

C16H18ClF2NO2 — CID 11359421

IUPACbenzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCC(N(CC=C)C(=O)OCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C16H18ClF2NO2/c1-3-8-14(16(17,18)19)20(11-4-2)15(21)22-12-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8,11-12H2
InChIKeyBODQMBZTCLROAP-UHFFFAOYSA-N
MW329.77 g/mol
LogP4.59
Rot. Bonds8

About benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate

benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate (PubChem CID 11359421) has the molecular formula C16H18ClF2NO2 and a molecular weight of 329.77 g/mol. Its IUPAC name is benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate
PubChem CID11359421
Molecular FormulaC16H18ClF2NO2
Molecular Weight329.77 g/mol
Exact Mass329.10
IUPAC Namebenzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCC(N(CC=C)C(=O)OCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C16H18ClF2NO2/c1-3-8-14(16(17,18)19)20(11-4-2)15(21)22-12-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8,11-12H2
InChIKeyBODQMBZTCLROAP-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate (CID 11359421) is benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate is C=CCC(N(CC=C)C(=O)OCc1ccccc1)C(F)(F)Cl.
What is the InChIKey of benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate?
The InChIKey is BODQMBZTCLROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NO2/c1-3-8-14(16(17,18)19)20(11-4-2)15(21)22-12-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8,11-12H2.
What are the key properties of benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate?
benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate has a molecular weight of 329.77 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-chloro-1,1-difluoropent-4-en-2-yl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 11359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).