tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate

C13H15BrClF2NO2 — CID 142396755

IUPACtert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClF2NO2/c1-12(2,3)20-11(19)18-7-13(16,17)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyQAIGUPUFUAUGGI-UHFFFAOYSA-N
MW370.62 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate

tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate (PubChem CID 142396755) has the molecular formula C13H15BrClF2NO2 and a molecular weight of 370.62 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate
PubChem CID142396755
Molecular FormulaC13H15BrClF2NO2
Molecular Weight370.62 g/mol
Exact Mass368.99
IUPAC Nametert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClF2NO2/c1-12(2,3)20-11(19)18-7-13(16,17)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyQAIGUPUFUAUGGI-UHFFFAOYSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate (CID 142396755) is tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)c1ccc(Br)cc1Cl.
What is the InChIKey of tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate?
The InChIKey is QAIGUPUFUAUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF2NO2/c1-12(2,3)20-11(19)18-7-13(16,17)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate?
tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate has a molecular weight of 370.62 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate is sourced from PubChem (CID 142396755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).