tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate

C14H17BrF3NO2 — CID 178110092

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-13(2,3)21-12(20)19(4)11(14(16,17)18)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyGIXUUZLOHRFJIO-NSHDSACASA-N
MW368.19 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate

tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate (PubChem CID 178110092) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate
PubChem CID178110092
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-13(2,3)21-12(20)19(4)11(14(16,17)18)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyGIXUUZLOHRFJIO-NSHDSACASA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate (CID 178110092) is tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate?
The InChIKey is GIXUUZLOHRFJIO-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-13(2,3)21-12(20)19(4)11(14(16,17)18)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate?
tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate has a molecular weight of 368.19 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate is sourced from PubChem (CID 178110092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).