benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate

C19H15FN2O2 — CID 170462544

IUPACbenzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
SMILESN#Cc1ccc(C#CCCNC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C19H15FN2O2/c20-18-12-16(13-21)9-10-17(18)8-4-5-11-22-19(23)24-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12H,5,11,14H2,(H,22,23)
InChIKeyBHJKWCSSONYENH-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.37
Rot. Bonds4

About benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate

benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate (PubChem CID 170462544) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
PubChem CID170462544
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Namebenzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
SMILESN#Cc1ccc(C#CCCNC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C19H15FN2O2/c20-18-12-16(13-21)9-10-17(18)8-4-5-11-22-19(23)24-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12H,5,11,14H2,(H,22,23)
InChIKeyBHJKWCSSONYENH-UHFFFAOYSA-N
XLogP3.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]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-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170463203
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462400

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate (CID 170462544) is benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate is N#Cc1ccc(C#CCCNC(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate?
The InChIKey is BHJKWCSSONYENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-18-12-16(13-21)9-10-17(18)8-4-5-11-22-19(23)24-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12H,5,11,14H2,(H,22,23).
What are the key properties of benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate has a molecular weight of 322.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).