[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

C30H28Br2F6N2O2 — CID 165099370

About [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

[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 (PubChem CID 165099370) has the molecular formula C30H28Br2F6N2O2 and a molecular weight of 722.36 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 165099370
• Molecular Formula: C30H28Br2F6N2O2
• Molecular Weight: 722.36 g/mol
• Exact Mass: 720.04
• IUPAC Name: [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
• SMILES: CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CNC1CCc2cc(Br)ccc21
• InChI: InChI=1S/C20H16BrF6NO2.C10H12BrN/c1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27;1-12-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,6-9,17H,2,5,10H2,1H3;3-4,6,10,12H,2,5H2,1H3
• InChIKey: YBGVEWPJMOZPKA-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.36
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CNC1CCc2cc(Br)ccc21.

What is the InChIKey of [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?

The InChIKey is YBGVEWPJMOZPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF6NO2.C10H12BrN/c1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27;1-12-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,6-9,17H,2,5,10H2,1H3;3-4,6,10,12H,2,5H2,1H3.

What are the key properties of [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?

[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 has a molecular weight of 722.36 g/mol, XLogP of 9.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 165099370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).