tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

C23H22BrF6NO2 — CID 155181514

IUPACtert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21
InChIInChI=1S/C23H22BrF6NO2/c1-21(2,3)33-20(32)31(19-7-4-14-10-17(24)5-6-18(14)19)12-13-8-15(22(25,26)27)11-16(9-13)23(28,29)30/h5-6,8-11,19H,4,7,12H2,1-3H3
InChIKeyWCRLUAYEXIXZMH-UHFFFAOYSA-N
MW538.33 g/mol
LogP7.91
Rot. Bonds3

About tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 155181514) has the molecular formula C23H22BrF6NO2 and a molecular weight of 538.33 g/mol. Its IUPAC name is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID155181514
Molecular FormulaC23H22BrF6NO2
Molecular Weight538.33 g/mol
Exact Mass537.07
IUPAC Nametert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21
InChIInChI=1S/C23H22BrF6NO2/c1-21(2,3)33-20(32)31(19-7-4-14-10-17(24)5-6-18(14)19)12-13-8-15(22(25,26)27)11-16(9-13)23(28,29)30/h5-6,8-11,19H,4,7,12H2,1-3H3
InChIKeyWCRLUAYEXIXZMH-UHFFFAOYSA-N
XLogP7.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (CID 155181514) is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is WCRLUAYEXIXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF6NO2/c1-21(2,3)33-20(32)31(19-7-4-14-10-17(24)5-6-18(14)19)12-13-8-15(22(25,26)27)11-16(9-13)23(28,29)30/h5-6,8-11,19H,4,7,12H2,1-3H3.
What are the key properties of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate has a molecular weight of 538.33 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is sourced from PubChem (CID 155181514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).