ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate

C11H9F3N2O2 — CID 18368163

IUPACethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-10(17)16-9-5-8(11(12,13)14)4-3-7(9)6-15/h3-5H,2H2,1H3,(H,16,17)
InChIKeyINGPQTQDYHWDER-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.15
Rot. Bonds2

About ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate

ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 18368163) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate
PubChem CID18368163
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Nameethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-10(17)16-9-5-8(11(12,13)14)4-3-7(9)6-15/h3-5H,2H2,1H3,(H,16,17)
InChIKeyINGPQTQDYHWDER-UHFFFAOYSA-N
XLogP3.15
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate (CID 18368163) is ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate is CCOC(=O)Nc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is INGPQTQDYHWDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-10(17)16-9-5-8(11(12,13)14)4-3-7(9)6-15/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate?
ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 258.20 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 18368163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).