tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate

C17H25BrFNO3 — CID 175491921

IUPACtert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1c(OC(C)C)ccc(F)c1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO3/c1-7-20(16(21)23-17(4,5)6)10-12-14(22-11(2)3)9-8-13(19)15(12)18/h8-9,11H,7,10H2,1-6H3
InChIKeyMYTAHKWETHMIOC-UHFFFAOYSA-N
MW390.29 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate (PubChem CID 175491921) has the molecular formula C17H25BrFNO3 and a molecular weight of 390.29 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
PubChem CID175491921
Molecular FormulaC17H25BrFNO3
Molecular Weight390.29 g/mol
Exact Mass389.10
IUPAC Nametert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1c(OC(C)C)ccc(F)c1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO3/c1-7-20(16(21)23-17(4,5)6)10-12-14(22-11(2)3)9-8-13(19)15(12)18/h8-9,11H,7,10H2,1-6H3
InChIKeyMYTAHKWETHMIOC-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate (CID 175491921) is tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate is CCN(Cc1c(OC(C)C)ccc(F)c1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
The InChIKey is MYTAHKWETHMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO3/c1-7-20(16(21)23-17(4,5)6)10-12-14(22-11(2)3)9-8-13(19)15(12)18/h8-9,11H,7,10H2,1-6H3.
What are the key properties of tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate has a molecular weight of 390.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 175491921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).