N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine

C20H27F3N2 — CID 10247448

IUPACN,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
SMILESCCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIInChI=1S/C20H27F3N2/c1-3-9-25(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-24-18)12-20(21,22)23/h6,8,13,16,24H,3-5,7,9-12H2,1-2H3
InChIKeyLKUMKJQSYINUSG-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.25
Rot. Bonds6

About N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine

N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine (PubChem CID 10247448) has the molecular formula C20H27F3N2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine.

Molecular Properties

Compound NameN,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
PubChem CID10247448
Molecular FormulaC20H27F3N2
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC NameN,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
SMILESCCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIInChI=1S/C20H27F3N2/c1-3-9-25(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-24-18)12-20(21,22)23/h6,8,13,16,24H,3-5,7,9-12H2,1-2H3
InChIKeyLKUMKJQSYINUSG-UHFFFAOYSA-N
XLogP5.25
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine?
The IUPAC name of N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine (CID 10247448) is N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine.
What is the SMILES notation for N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine?
The canonical SMILES for N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine is CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1.
What is the InChIKey of N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine?
The InChIKey is LKUMKJQSYINUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2/c1-3-9-25(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-24-18)12-20(21,22)23/h6,8,13,16,24H,3-5,7,9-12H2,1-2H3.
What are the key properties of N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine?
N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine has a molecular weight of 352.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-1-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine is sourced from PubChem (CID 10247448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).