tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate

C16H19BrF3NO2 — CID 162340809

IUPACtert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)ccc1Br)C1CC1
InChIInChI=1S/C16H19BrF3NO2/c1-15(2,3)23-14(22)21(12-5-6-12)9-10-8-11(16(18,19)20)4-7-13(10)17/h4,7-8,12H,5-6,9H2,1-3H3
InChIKeyDEMCYTDIPWZXRY-UHFFFAOYSA-N
MW394.23 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate

tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate (PubChem CID 162340809) has the molecular formula C16H19BrF3NO2 and a molecular weight of 394.23 g/mol. Its IUPAC name is tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
PubChem CID162340809
Molecular FormulaC16H19BrF3NO2
Molecular Weight394.23 g/mol
Exact Mass393.06
IUPAC Nametert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)ccc1Br)C1CC1
InChIInChI=1S/C16H19BrF3NO2/c1-15(2,3)23-14(22)21(12-5-6-12)9-10-8-11(16(18,19)20)4-7-13(10)17/h4,7-8,12H,5-6,9H2,1-3H3
InChIKeyDEMCYTDIPWZXRY-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.23
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
CID 138986267
tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
tert-butyl N-[(2-bromo-6-ethoxyphenyl)methyl]-N-cyclopropylcarbamate
CID 171118516
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate (CID 162340809) is tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)ccc1Br)C1CC1.
What is the InChIKey of tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate?
The InChIKey is DEMCYTDIPWZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3NO2/c1-15(2,3)23-14(22)21(12-5-6-12)9-10-8-11(16(18,19)20)4-7-13(10)17/h4,7-8,12H,5-6,9H2,1-3H3.
What are the key properties of tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate?
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate has a molecular weight of 394.23 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 162340809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).