[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate

C13H15BrF3NO2 — CID 156905176

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-12(2,3)18-11(19)20-7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyUKRBMGJGXURQJX-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.49
Rot. Bonds2

About [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate

[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate (PubChem CID 156905176) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
PubChem CID156905176
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-12(2,3)18-11(19)20-7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyUKRBMGJGXURQJX-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369
(3-bromo-2-hydroxyphenyl)methyl N-tert-butylcarbamate
CID 175480142
3-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738234
3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873823
[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate
CID 174615925
(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
CID 170157678
(2-dimethoxyphosphoryl-4-fluorophenyl)methyl N-tert-butylcarbamate
CID 174556783
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177219178
[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174373945
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate (CID 156905176) is [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate?
The InChIKey is UKRBMGJGXURQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-12(2,3)18-11(19)20-7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate?
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate has a molecular weight of 354.17 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).