tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate

C17H16BrF2NO3 — CID 177164471

IUPACtert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(Oc2ccccc2F)c1F
InChIInChI=1S/C17H16BrF2NO3/c1-17(2,3)24-16(22)21-12-9-8-10(18)15(14(12)20)23-13-7-5-4-6-11(13)19/h4-9H,1-3H3,(H,21,22)
InChIKeySCKWAVZBPGPMPW-UHFFFAOYSA-N
MW400.22 g/mol
LogP5.87
Rot. Bonds3

About tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate

tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate (PubChem CID 177164471) has the molecular formula C17H16BrF2NO3 and a molecular weight of 400.22 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate
PubChem CID177164471
Molecular FormulaC17H16BrF2NO3
Molecular Weight400.22 g/mol
Exact Mass399.03
IUPAC Nametert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(Oc2ccccc2F)c1F
InChIInChI=1S/C17H16BrF2NO3/c1-17(2,3)24-16(22)21-12-9-8-10(18)15(14(12)20)23-13-7-5-4-6-11(13)19/h4-9H,1-3H3,(H,21,22)
InChIKeySCKWAVZBPGPMPW-UHFFFAOYSA-N
XLogP5.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164506
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate
CID 177164481
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate (CID 177164471) is tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c(Oc2ccccc2F)c1F.
What is the InChIKey of tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate?
The InChIKey is SCKWAVZBPGPMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO3/c1-17(2,3)24-16(22)21-12-9-8-10(18)15(14(12)20)23-13-7-5-4-6-11(13)19/h4-9H,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate?
tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate has a molecular weight of 400.22 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate is sourced from PubChem (CID 177164471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).