[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

C30H28Br2F6N2O2 — CID 165078503

IUPAC[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
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.CNC1CCc2ccc(Br)cc21
InChIInChI=1S/C20H16BrF6NO2.C10H12BrN/c1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27;1-12-10-5-3-7-2-4-8(11)6-9(7)10/h2,4,6-9,17H,3,5,10H2,1H3;2,4,6,10,12H,3,5H2,1H3
InChIKeyUSKNDDIPTTWRMD-UHFFFAOYSA-N
MW722.36 g/mol
LogP9.40
Rot. Bonds4

About [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

[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 (PubChem CID 165078503) 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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name[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
PubChem CID165078503
Molecular FormulaC30H28Br2F6N2O2
Molecular Weight722.36 g/mol
Exact Mass720.04
IUPAC Name[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
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.CNC1CCc2ccc(Br)cc21
InChIInChI=1S/C20H16BrF6NO2.C10H12BrN/c1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27;1-12-10-5-3-7-2-4-8(11)6-9(7)10/h2,4,6-9,17H,3,5,10H2,1H3;2,4,6,10,12H,3,5H2,1H3
InChIKeyUSKNDDIPTTWRMD-UHFFFAOYSA-N
XLogP9.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.36
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.CNC1CCc2ccc(Br)cc21.
What is the InChIKey of [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?
The InChIKey is USKNDDIPTTWRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF6NO2.C10H12BrN/c1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27;1-12-10-5-3-7-2-4-8(11)6-9(7)10/h2,4,6-9,17H,3,5,10H2,1H3;2,4,6,10,12H,3,5H2,1H3.
What are the key properties of [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?
[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 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-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 165078503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).