benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate

C18H17BrF3NO2 — CID 66604198

IUPACbenzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17BrF3NO2/c1-2-23(17(24)25-12-13-6-4-3-5-7-13)11-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3
InChIKeyGYHXEDWIOYIKOR-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.63
Rot. Bonds5

About benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate

benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate (PubChem CID 66604198) has the molecular formula C18H17BrF3NO2 and a molecular weight of 416.24 g/mol. Its IUPAC name is benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate
PubChem CID66604198
Molecular FormulaC18H17BrF3NO2
Molecular Weight416.24 g/mol
Exact Mass415.04
IUPAC Namebenzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17BrF3NO2/c1-2-23(17(24)25-12-13-6-4-3-5-7-13)11-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3
InChIKeyGYHXEDWIOYIKOR-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate (CID 66604198) is benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate?
The InChIKey is GYHXEDWIOYIKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO2/c1-2-23(17(24)25-12-13-6-4-3-5-7-13)11-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3.
What are the key properties of benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate?
benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate has a molecular weight of 416.24 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 66604198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).