tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate

C20H20BrF2NO3 — CID 102259436

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Br)cc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H20BrF2NO3/c1-19(2,3)27-18(26)24-16(13-9-11-15(21)12-10-13)20(22,23)17(25)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyAZYWEEPNRBHKMT-INIZCTEOSA-N
MW440.28 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate

tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate (PubChem CID 102259436) has the molecular formula C20H20BrF2NO3 and a molecular weight of 440.28 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate
PubChem CID102259436
Molecular FormulaC20H20BrF2NO3
Molecular Weight440.28 g/mol
Exact Mass439.06
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Br)cc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H20BrF2NO3/c1-19(2,3)27-18(26)24-16(13-9-11-15(21)12-10-13)20(22,23)17(25)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyAZYWEEPNRBHKMT-INIZCTEOSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2903019
N-[1-(4-Bromobenzoyl)-2-methylpropyl]benzamide
CID 70695195
N-[3-(4-bromophenyl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24894098
tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate
CID 59610197
N-[1-(4-bromophenyl)ethyl]-2-fluorobenzamide
CID 2923839
N-[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl]acetamide
CID 44561093
N-[1-(3-bromophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 56682161
tert-butyl N-[1-(3-bromophenyl)-3-(4-chlorophenyl)-2,2-difluoro-3-oxopropyl]carbamate
CID 178292705
tert-butyl N-[1-(3-bromophenyl)-2,2-difluoro-3-naphthalen-2-yl-3-oxopropyl]carbamate
CID 178312345
tert-butyl N-(2,2-difluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 11595666
tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 52936997
tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate
CID 102259432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate (CID 102259436) is tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(Br)cc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate?
The InChIKey is AZYWEEPNRBHKMT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20BrF2NO3/c1-19(2,3)27-18(26)24-16(13-9-11-15(21)12-10-13)20(22,23)17(25)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate?
tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate has a molecular weight of 440.28 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate is sourced from PubChem (CID 102259436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).