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

C41H36Br2F12N2O2 — CID 165060634

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-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.FC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22BrF6NO2.C18H14BrF6N/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;19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h5-6,8-11,19H,4,7,12H2,1-3H3;2-3,5-8,16,26H,1,4,9H2
InChIKeyRDGOYHWNAWEQTB-UHFFFAOYSA-N
MW976.53 g/mol
LogP14.18
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 165060634) has the molecular formula C41H36Br2F12N2O2 and a molecular weight of 976.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID165060634
Molecular FormulaC41H36Br2F12N2O2
Molecular Weight976.53 g/mol
Exact Mass974.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-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.FC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22BrF6NO2.C18H14BrF6N/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;19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h5-6,8-11,19H,4,7,12H2,1-3H3;2-3,5-8,16,26H,1,4,9H2
InChIKeyRDGOYHWNAWEQTB-UHFFFAOYSA-N
XLogP14.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.53
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 155181514
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;5-bromo-2,3-dihydro-1H-inden-1-amine
CID 164948260
tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165005962
N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 165047778
[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 165078503
[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;5-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 165099370
(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride
CID 158384926
(1R)-6-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 159056144
(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 159162746
(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 161432799
(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 162149603
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (CID 165060634) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;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.FC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is RDGOYHWNAWEQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF6NO2.C18H14BrF6N/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;19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h5-6,8-11,19H,4,7,12H2,1-3H3;2-3,5-8,16,26H,1,4,9H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;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 976.53 g/mol, XLogP of 14.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine;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 165060634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).