ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate

C13H13F6NO3 — CID 152554906

IUPACethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCCOC(=O)N(OC)C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-3-23-11(21)20(22-2)10(13(17,18)19)8-5-4-6-9(7-8)12(14,15)16/h4-7,10H,3H2,1-2H3
InChIKeyYOGRCKLCLHRAML-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.33
Rot. Bonds4

About ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate

ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 152554906) has the molecular formula C13H13F6NO3 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID152554906
Molecular FormulaC13H13F6NO3
Molecular Weight345.24 g/mol
Exact Mass345.08
IUPAC Nameethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCCOC(=O)N(OC)C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-3-23-11(21)20(22-2)10(13(17,18)19)8-5-4-6-9(7-8)12(14,15)16/h4-7,10H,3H2,1-2H3
InChIKeyYOGRCKLCLHRAML-UHFFFAOYSA-N
XLogP4.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
Hydroxylamine, O-carboxy-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-, ethyl ester
CID 13394780
methyl N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 134794315
Methyl (2,2,2-trifluoro-1-phenylethyl) carbamate
CID 611751
ethyl (2R)-2-(4-fluorophenyl)-2H-pyridine-1-carboxylate
CID 132520300
tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
CID 134832253
ethyl 6-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 14846886
tert-butyl N-methoxy-N-[(1R)-1-phenylprop-2-enyl]carbamate
CID 134944635
2,2,2-trifluoroethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 45862223
Fenfluramine, N-propoxycarbonyl
CID 91747709
Methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 9835982

Frequently Asked Questions

What is the IUPAC name of ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate (CID 152554906) is ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate is CCOC(=O)N(OC)C(c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is YOGRCKLCLHRAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO3/c1-3-23-11(21)20(22-2)10(13(17,18)19)8-5-4-6-9(7-8)12(14,15)16/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 345.24 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 152554906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).