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

C20H20ClF2NO3 — CID 135066282

IUPACtert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(F)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF2NO3/c1-19(2,3)27-18(26)24-16(13-7-5-4-6-8-13)20(22,23)17(25)14-9-11-15(21)12-10-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyFEZRFVRPFZXVJB-INIZCTEOSA-N
MW395.83 g/mol
LogP5.42
Rot. Bonds5

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

tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate (PubChem CID 135066282) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate
PubChem CID135066282
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Nametert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(F)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF2NO3/c1-19(2,3)27-18(26)24-16(13-7-5-4-6-8-13)20(22,23)17(25)14-9-11-15(21)12-10-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyFEZRFVRPFZXVJB-INIZCTEOSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.83
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-(trifluoromethyl)benzamide
CID 11589093
N-[1-(4-Chlorobenzoyl)-2,2-dimethylpropyl]benzamide
CID 70691008
N-[1-(4-Chlorobenzoyl)-2-methylpropyl]benzamide
CID 70693133
N-[(E)-(R)-1-(4-Chloro-benzyl)-3-cycloheptylcarbamoyl-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 44335410
1,1-Dimethylethyl N-[1-(4-chlorobenzoyl)-2-methylpropyl]carbamate
CID 70684697
4-chloro-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide
CID 18277234
N-[2-(4-chlorophenyl)ethyl][3-(trifluoromethyl)phenyl]carboxamide
CID 2126655
5-(4-chlorobenzoyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 3687894
N-[1-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 3781268
N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 11666596
N-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]acetamide
CID 12180371
N-[1,3-bis(4-chlorophenyl)-3-oxopropyl]acetamide
CID 12180380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate (CID 135066282) is tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(F)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is FEZRFVRPFZXVJB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-19(2,3)27-18(26)24-16(13-7-5-4-6-8-13)20(22,23)17(25)14-9-11-15(21)12-10-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 395.83 g/mol, XLogP of 5.42, 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)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 135066282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).