(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine

C25H28F4N2 — CID 169304583

IUPAC(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(-c3cccc4c3CCCC4)cc21
InChIInChI=1S/C25H28F4N2/c1-24(2,3)14-31-13-20(23(30)25(27,28)29)19-11-21(26)18(12-22(19)31)17-10-6-8-15-7-4-5-9-16(15)17/h6,8,10-13,23H,4-5,7,9,14,30H2,1-3H3/t23-/m0/s1
InChIKeyUSVHSPWHOLGNHY-QHCPKHFHSA-N
MW432.51 g/mol
LogP6.93
Rot. Bonds3

About (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine

(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine (PubChem CID 169304583) has the molecular formula C25H28F4N2 and a molecular weight of 432.51 g/mol. Its IUPAC name is (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine
PubChem CID169304583
Molecular FormulaC25H28F4N2
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(-c3cccc4c3CCCC4)cc21
InChIInChI=1S/C25H28F4N2/c1-24(2,3)14-31-13-20(23(30)25(27,28)29)19-11-21(26)18(12-22(19)31)17-10-6-8-15-7-4-5-9-16(15)17/h6,8,10-13,23H,4-5,7,9,14,30H2,1-3H3/t23-/m0/s1
InChIKeyUSVHSPWHOLGNHY-QHCPKHFHSA-N
XLogP6.93
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine (CID 169304583) is (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine is CC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(-c3cccc4c3CCCC4)cc21.
What is the InChIKey of (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine?
The InChIKey is USVHSPWHOLGNHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28F4N2/c1-24(2,3)14-31-13-20(23(30)25(27,28)29)19-11-21(26)18(12-22(19)31)17-10-6-8-15-7-4-5-9-16(15)17/h6,8,10-13,23H,4-5,7,9,14,30H2,1-3H3/t23-/m0/s1.
What are the key properties of (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine?
(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine has a molecular weight of 432.51 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 169304583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).