tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate

C14H17FN2O2 — CID 141083538

IUPACtert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(C#N)cc1F
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)17-7-6-11-5-4-10(9-16)8-12(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyTUMNBBZUXGBJCP-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate

tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate (PubChem CID 141083538) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
PubChem CID141083538
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Nametert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(C#N)cc1F
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)17-7-6-11-5-4-10(9-16)8-12(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyTUMNBBZUXGBJCP-UHFFFAOYSA-N
XLogP2.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate (CID 141083538) is tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(C#N)cc1F.
What is the InChIKey of tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate?
The InChIKey is TUMNBBZUXGBJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)17-7-6-11-5-4-10(9-16)8-12(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate?
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate has a molecular weight of 264.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 141083538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).