tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate

C12H12BrF4NO2 — CID 91756947

IUPACtert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(Br)cc1F
InChIInChI=1S/C12H12BrF4NO2/c1-11(2,3)20-10(19)18-9-4-6(12(15,16)17)7(13)5-8(9)14/h4-5H,1-3H3,(H,18,19)
InChIKeyVWHCVHGUWHAYRH-UHFFFAOYSA-N
MW358.13 g/mol
LogP4.95
Rot. Bonds1

About tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 91756947) has the molecular formula C12H12BrF4NO2 and a molecular weight of 358.13 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID91756947
Molecular FormulaC12H12BrF4NO2
Molecular Weight358.13 g/mol
Exact Mass357.00
IUPAC Nametert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(Br)cc1F
InChIInChI=1S/C12H12BrF4NO2/c1-11(2,3)20-10(19)18-9-4-6(12(15,16)17)7(13)5-8(9)14/h4-5H,1-3H3,(H,18,19)
InChIKeyVWHCVHGUWHAYRH-UHFFFAOYSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
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tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
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tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
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N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
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tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
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tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
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tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
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tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate (CID 91756947) is tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(Br)cc1F.
What is the InChIKey of tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VWHCVHGUWHAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF4NO2/c1-11(2,3)20-10(19)18-9-4-6(12(15,16)17)7(13)5-8(9)14/h4-5H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 358.13 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91756947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).