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

C18H17BrF3NO2 — CID 67430273

IUPAC[2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)OCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H17BrF3NO2/c1-2-23(11-13-6-4-3-5-7-13)17(24)25-12-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3
InChIKeyWXWYARBHIKCUQA-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.63
Rot. Bonds5

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

[2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate (PubChem CID 67430273) has the molecular formula C18H17BrF3NO2 and a molecular weight of 416.24 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate
PubChem CID67430273
Molecular FormulaC18H17BrF3NO2
Molecular Weight416.24 g/mol
Exact Mass415.04
IUPAC Name[2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)OCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H17BrF3NO2/c1-2-23(11-13-6-4-3-5-7-13)17(24)25-12-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3
InChIKeyWXWYARBHIKCUQA-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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Related Compounds

3-[(4-Bromophenyl)methyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25182558
Benzyl 4-bromobenzylcarbamate
CID 25018359
benzyl (2R,3S)-2-(2-bromophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453128
benzyl N-[(1S)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropent-4-enyl]carbamate
CID 178251673
benzyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 19695037
3-((1S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 44231035
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472939
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472941
(R)-6-allyl-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 53473487
(R)-6-allyl-3-((S)-1-(4-bromophenyl)ethyl)-6-(2-fluorophenyl)-1,3-oxazinan-2-one
CID 58109194
3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109270
3-[(2-Bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109306

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate?
The IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate (CID 67430273) is [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate.
What is the SMILES notation for [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate?
The canonical SMILES for [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate is CCN(Cc1ccccc1)C(=O)OCc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate?
The InChIKey is WXWYARBHIKCUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO2/c1-2-23(11-13-6-4-3-5-7-13)17(24)25-12-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3.
What are the key properties of [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate?
[2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-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 [2-bromo-5-(trifluoromethyl)phenyl]methyl N-benzyl-N-ethylcarbamate is sourced from PubChem (CID 67430273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).