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

C11H9F3N2O2 — CID 64591088

IUPACethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-2-18-10(17)16-9-4-3-7(6-15)5-8(9)11(12,13)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyMXTQYHRVHKLSMW-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.15
Rot. Bonds2

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

ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 64591088) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
PubChem CID64591088
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Nameethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-2-18-10(17)16-9-4-3-7(6-15)5-8(9)11(12,13)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyMXTQYHRVHKLSMW-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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Related Compounds

N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 76888025
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]butanamide
CID 43703864
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 154930461
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
1-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81179376
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62688499
CID 87920597
CID 87920597

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate (CID 64591088) is ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate is CCOC(=O)Nc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MXTQYHRVHKLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-10(17)16-9-4-3-7(6-15)5-8(9)11(12,13)14/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate?
ethyl N-[4-cyano-2-(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-[4-cyano-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 64591088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).