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

C27H24Br2F6N2 — CID 164948260

About 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

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 (PubChem CID 164948260) has the molecular formula C27H24Br2F6N2 and a molecular weight of 650.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164948260
• Molecular Formula: C27H24Br2F6N2
• Molecular Weight: 650.30 g/mol
• Exact Mass: 648.02
• IUPAC Name: 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
• SMILES: FC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.NC1CCc2cc(Br)ccc21
• InChI: InChI=1S/C18H14BrF6N.C9H10BrN/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16,26H,1,4,9H2;2-3,5,9H,1,4,11H2
• InChIKey: AEFSKUUKQAXBAI-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.30
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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;5-bromo-2,3-dihydro-1H-inden-1-amine?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is FC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.NC1CCc2cc(Br)ccc21.

What is the InChIKey of 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?

The InChIKey is AEFSKUUKQAXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF6N.C9H10BrN/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16,26H,1,4,9H2;2-3,5,9H,1,4,11H2.

What are the key properties of 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?

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 has a molecular weight of 650.30 g/mol, XLogP of 8.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 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;5-bromo-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 164948260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).