ethyl N-benzyl-N-(trifluoromethyl)carbamate

C11H12F3NO2 — CID 162659460

IUPACethyl N-benzyl-N-(trifluoromethyl)carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)15(11(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyDPVMIQKCEVFNJC-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.16
Rot. Bonds3

About ethyl N-benzyl-N-(trifluoromethyl)carbamate

ethyl N-benzyl-N-(trifluoromethyl)carbamate (PubChem CID 162659460) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is ethyl N-benzyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-(trifluoromethyl)carbamate
PubChem CID162659460
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Nameethyl N-benzyl-N-(trifluoromethyl)carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)15(11(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyDPVMIQKCEVFNJC-UHFFFAOYSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-(trifluoromethyl)carbamate?
The IUPAC name of ethyl N-benzyl-N-(trifluoromethyl)carbamate (CID 162659460) is ethyl N-benzyl-N-(trifluoromethyl)carbamate.
What is the SMILES notation for ethyl N-benzyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for ethyl N-benzyl-N-(trifluoromethyl)carbamate is CCOC(=O)N(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl N-benzyl-N-(trifluoromethyl)carbamate?
The InChIKey is DPVMIQKCEVFNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-17-10(16)15(11(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl N-benzyl-N-(trifluoromethyl)carbamate?
ethyl N-benzyl-N-(trifluoromethyl)carbamate has a molecular weight of 247.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 162659460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).