1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate

C14H17FN2O2 — CID 175600691

IUPAC1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate
SMILESCC(OC(=O)NC(C)(C)C)c1cccc(C#N)c1F
InChIInChI=1S/C14H17FN2O2/c1-9(19-13(18)17-14(2,3)4)11-7-5-6-10(8-16)12(11)15/h5-7,9H,1-4H3,(H,17,18)
InChIKeyAGPZNMJRDRWSOC-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.28
Rot. Bonds2

About 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate

1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate (PubChem CID 175600691) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate
PubChem CID175600691
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate
SMILESCC(OC(=O)NC(C)(C)C)c1cccc(C#N)c1F
InChIInChI=1S/C14H17FN2O2/c1-9(19-13(18)17-14(2,3)4)11-7-5-6-10(8-16)12(11)15/h5-7,9H,1-4H3,(H,17,18)
InChIKeyAGPZNMJRDRWSOC-UHFFFAOYSA-N
XLogP3.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate?
The IUPAC name of 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate (CID 175600691) is 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate.
What is the SMILES notation for 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate?
The canonical SMILES for 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate is CC(OC(=O)NC(C)(C)C)c1cccc(C#N)c1F.
What is the InChIKey of 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate?
The InChIKey is AGPZNMJRDRWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-9(19-13(18)17-14(2,3)4)11-7-5-6-10(8-16)12(11)15/h5-7,9H,1-4H3,(H,17,18).
What are the key properties of 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate?
1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate has a molecular weight of 264.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-2-fluorophenyl)ethyl N-tert-butylcarbamate is sourced from PubChem (CID 175600691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).