benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate

C12H12F2N2O2 — CID 118336450

IUPACbenzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
SMILESN#CC(CF)(CF)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H12F2N2O2/c13-7-12(8-14,9-15)16-11(17)18-6-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,16,17)
InChIKeySQLLYOFBOLIWRH-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.11
Rot. Bonds5

About benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate

benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate (PubChem CID 118336450) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
PubChem CID118336450
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namebenzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
SMILESN#CC(CF)(CF)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H12F2N2O2/c13-7-12(8-14,9-15)16-11(17)18-6-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,16,17)
InChIKeySQLLYOFBOLIWRH-UHFFFAOYSA-N
XLogP2.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
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benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
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benzyl N-(4-cyanophenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate?
The IUPAC name of benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate (CID 118336450) is benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate is N#CC(CF)(CF)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate?
The InChIKey is SQLLYOFBOLIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c13-7-12(8-14,9-15)16-11(17)18-6-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,16,17).
What are the key properties of benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate?
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate has a molecular weight of 254.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate is sourced from PubChem (CID 118336450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).