tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate

C14H18BrF3N2O2 — CID 86673187

IUPACtert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C14H18BrF3N2O2/c1-13(2,3)22-12(21)20-14(7-19,11(17)18)9-6-8(15)4-5-10(9)16/h4-6,11H,7,19H2,1-3H3,(H,20,21)
InChIKeyMJWHRZBKXDGHDU-UHFFFAOYSA-N
MW383.21 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate

tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate (PubChem CID 86673187) has the molecular formula C14H18BrF3N2O2 and a molecular weight of 383.21 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
PubChem CID86673187
Molecular FormulaC14H18BrF3N2O2
Molecular Weight383.21 g/mol
Exact Mass382.05
IUPAC Nametert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C14H18BrF3N2O2/c1-13(2,3)22-12(21)20-14(7-19,11(17)18)9-6-8(15)4-5-10(9)16/h4-6,11H,7,19H2,1-3H3,(H,20,21)
InChIKeyMJWHRZBKXDGHDU-UHFFFAOYSA-N
XLogP3.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 53.53
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-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate (CID 86673187) is tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CN)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
The InChIKey is MJWHRZBKXDGHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O2/c1-13(2,3)22-12(21)20-14(7-19,11(17)18)9-6-8(15)4-5-10(9)16/h4-6,11H,7,19H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate has a molecular weight of 383.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate is sourced from PubChem (CID 86673187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).