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

C19H19BrFNO3 — CID 177164481

IUPACtert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate
SMILESCc1ccccc1C(=O)c1c(Br)ccc(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C19H19BrFNO3/c1-11-7-5-6-8-12(11)17(23)15-13(20)9-10-14(16(15)21)22-18(24)25-19(2,3)4/h5-10H,1-4H3,(H,22,24)
InChIKeyLVUYNBAWSZYHDF-UHFFFAOYSA-N
MW408.27 g/mol
LogP5.47
Rot. Bonds3

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

tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate (PubChem CID 177164481) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate
PubChem CID177164481
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Nametert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate
SMILESCc1ccccc1C(=O)c1c(Br)ccc(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C19H19BrFNO3/c1-11-7-5-6-8-12(11)17(23)15-13(20)9-10-14(16(15)21)22-18(24)25-19(2,3)4/h5-10H,1-4H3,(H,22,24)
InChIKeyLVUYNBAWSZYHDF-UHFFFAOYSA-N
XLogP5.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate
CID 177164471
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
tert-butyl N-[3-(dimethylsulfamoyl)-2-fluoro-4-methylphenyl]carbamate
CID 162727302
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate (CID 177164481) is tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate is Cc1ccccc1C(=O)c1c(Br)ccc(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate?
The InChIKey is LVUYNBAWSZYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-11-7-5-6-8-12(11)17(23)15-13(20)9-10-14(16(15)21)22-18(24)25-19(2,3)4/h5-10H,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate?
tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate has a molecular weight of 408.27 g/mol, XLogP of 5.47, 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-methylbenzoyl)phenyl]carbamate is sourced from PubChem (CID 177164481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).