tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate

C13H15FN2O2 — CID 10911925

IUPACtert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-8-9-4-5-10(7-15)11(14)6-9/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyRXPIQTLYLUDUNU-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate

tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate (PubChem CID 10911925) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate
PubChem CID10911925
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nametert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-8-9-4-5-10(7-15)11(14)6-9/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyRXPIQTLYLUDUNU-UHFFFAOYSA-N
XLogP2.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate (CID 10911925) is tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C#N)c(F)c1.
What is the InChIKey of tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate?
The InChIKey is RXPIQTLYLUDUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-8-9-4-5-10(7-15)11(14)6-9/h4-6H,8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate?
tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate has a molecular weight of 250.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 10911925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).