benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate

C16H13FN2O2 — CID 135011223

IUPACbenzyl N-[cyano-(4-fluorophenyl)methyl]carbamate
SMILESN#CC(NC(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2/c17-14-8-6-13(7-9-14)15(10-18)19-16(20)21-11-12-4-2-1-3-5-12/h1-9,15H,11H2,(H,19,20)
InChIKeyJRGYQCPFIIDFAU-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.32
Rot. Bonds4

About benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate

benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate (PubChem CID 135011223) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[cyano-(4-fluorophenyl)methyl]carbamate
PubChem CID135011223
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Namebenzyl N-[cyano-(4-fluorophenyl)methyl]carbamate
SMILESN#CC(NC(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2/c17-14-8-6-13(7-9-14)15(10-18)19-16(20)21-11-12-4-2-1-3-5-12/h1-9,15H,11H2,(H,19,20)
InChIKeyJRGYQCPFIIDFAU-UHFFFAOYSA-N
XLogP3.32
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate (CID 135011223) is benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate is N#CC(NC(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate?
The InChIKey is JRGYQCPFIIDFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-14-8-6-13(7-9-14)15(10-18)19-16(20)21-11-12-4-2-1-3-5-12/h1-9,15H,11H2,(H,19,20).
What are the key properties of benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate?
benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate has a molecular weight of 284.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[cyano-(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 135011223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).