tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate

C15H20BrClF2N2O2 — CID 107257455

IUPACtert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Br)cc1Cl
InChIInChI=1S/C15H20BrClF2N2O2/c1-14(2,3)23-13(22)21-9-15(18,19)8-20-7-10-4-5-11(16)6-12(10)17/h4-6,20H,7-9H2,1-3H3,(H,21,22)
InChIKeyZEUVAIFAYUCCEN-UHFFFAOYSA-N
MW413.69 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257455) has the molecular formula C15H20BrClF2N2O2 and a molecular weight of 413.69 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257455
Molecular FormulaC15H20BrClF2N2O2
Molecular Weight413.69 g/mol
Exact Mass412.04
IUPAC Nametert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Br)cc1Cl
InChIInChI=1S/C15H20BrClF2N2O2/c1-14(2,3)23-13(22)21-9-15(18,19)8-20-7-10-4-5-11(16)6-12(10)17/h4-6,20H,7-9H2,1-3H3,(H,21,22)
InChIKeyZEUVAIFAYUCCEN-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257455) is tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Br)cc1Cl.
What is the InChIKey of tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is ZEUVAIFAYUCCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClF2N2O2/c1-14(2,3)23-13(22)21-9-15(18,19)8-20-7-10-4-5-11(16)6-12(10)17/h4-6,20H,7-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 413.69 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-bromo-2-chlorophenyl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).