ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate

C12H13F4NO3 — CID 150018585

IUPACethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate
SMILESCCOC(=O)N(OC)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F4NO3/c1-3-20-11(18)17(19-2)10(12(14,15)16)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyDEUFVAPVYCRBSR-UHFFFAOYSA-N
MW295.23 g/mol
LogP3.45
Rot. Bonds4

About ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate

ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate (PubChem CID 150018585) has the molecular formula C12H13F4NO3 and a molecular weight of 295.23 g/mol. Its IUPAC name is ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate
PubChem CID150018585
Molecular FormulaC12H13F4NO3
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Nameethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate
SMILESCCOC(=O)N(OC)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F4NO3/c1-3-20-11(18)17(19-2)10(12(14,15)16)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyDEUFVAPVYCRBSR-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 53.45
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

2,2,2-trifluoroethyl N-benzylcarbamate
CID 9397960
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
Ethyl (1-phenylethyl)carbamate
CID 229069
methyl N-[(4-fluorophenyl)methyl]-N-methylcarbamate
CID 115575391
methyl N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 134798370
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367
2,2,2-Trifluoro-1-trifluoromethylethyl benzylcarbamate
CID 129869199
Methyl (2,2,2-trifluoro-1-phenylethyl) carbamate
CID 611751
3-[1-(4-Fluorophenyl)ethyl]-1,3-oxazolidin-2-one
CID 85872481
tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate
CID 102027723
Tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate
CID 102027727

Frequently Asked Questions

What is the IUPAC name of ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate (CID 150018585) is ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate is CCOC(=O)N(OC)C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is DEUFVAPVYCRBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3/c1-3-20-11(18)17(19-2)10(12(14,15)16)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate?
ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 295.23 g/mol, XLogP of 3.45, 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-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 150018585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).