ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate

C11H8F4N2O2 — CID 59320614

IUPACethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)c(F)cc1C#N
InChIInChI=1S/C11H8F4N2O2/c1-2-19-10(18)17-9-4-7(11(13,14)15)8(12)3-6(9)5-16/h3-4H,2H2,1H3,(H,17,18)
InChIKeyFGMCWRQQOSYGQZ-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.28
Rot. Bonds2

About ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate

ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 59320614) has the molecular formula C11H8F4N2O2 and a molecular weight of 276.19 g/mol. Its IUPAC name is ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID59320614
Molecular FormulaC11H8F4N2O2
Molecular Weight276.19 g/mol
Exact Mass276.05
IUPAC Nameethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)c(F)cc1C#N
InChIInChI=1S/C11H8F4N2O2/c1-2-19-10(18)17-9-4-7(11(13,14)15)8(12)3-6(9)5-16/h3-4H,2H2,1H3,(H,17,18)
InChIKeyFGMCWRQQOSYGQZ-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 ≤ 500276.19
LogP ≤ 53.28
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-4-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate (CID 59320614) is ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate is CCOC(=O)Nc1cc(C(F)(F)F)c(F)cc1C#N.
What is the InChIKey of ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is FGMCWRQQOSYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O2/c1-2-19-10(18)17-9-4-7(11(13,14)15)8(12)3-6(9)5-16/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate?
ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 276.19 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 ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59320614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).