2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine

C22H24F4N2 — CID 166912315

IUPAC2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
SMILESCC(C)(C)Cc1cn(CCN)c2ccc(-c3ccc(F)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H24F4N2/c1-21(2,3)12-15-13-28(9-8-27)20-7-4-14(10-18(15)20)17-6-5-16(23)11-19(17)22(24,25)26/h4-7,10-11,13H,8-9,12,27H2,1-3H3
InChIKeyJAHAPLCUFCNKJR-UHFFFAOYSA-N
MW392.44 g/mol
LogP6.01
Rot. Bonds4

About 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine

2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine (PubChem CID 166912315) has the molecular formula C22H24F4N2 and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
PubChem CID166912315
Molecular FormulaC22H24F4N2
Molecular Weight392.44 g/mol
Exact Mass392.19
IUPAC Name2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
SMILESCC(C)(C)Cc1cn(CCN)c2ccc(-c3ccc(F)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H24F4N2/c1-21(2,3)12-15-13-28(9-8-27)20-7-4-14(10-18(15)20)17-6-5-16(23)11-19(17)22(24,25)26/h4-7,10-11,13H,8-9,12,27H2,1-3H3
InChIKeyJAHAPLCUFCNKJR-UHFFFAOYSA-N
XLogP6.01
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
CID 166911110
2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine
CID 166912317
N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide
CID 166910872
N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide
CID 166911114
2-[3-(2,2-dimethylpropyl)-5-pyridin-3-ylindol-1-yl]ethanamine
CID 166912236
[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 168956772
2-(6-fluoro-1-propylindol-3-yl)ethanamine
CID 54594691
[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 168956952
5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid
CID 172654774
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911156
N-[2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfonamide
CID 166911651
1-(5-fluoro-1-methylindol-3-yl)-2-methylpropan-2-ol
CID 117121023

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine (CID 166912315) is 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine is CC(C)(C)Cc1cn(CCN)c2ccc(-c3ccc(F)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
The InChIKey is JAHAPLCUFCNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2/c1-21(2,3)12-15-13-28(9-8-27)20-7-4-14(10-18(15)20)17-6-5-16(23)11-19(17)22(24,25)26/h4-7,10-11,13H,8-9,12,27H2,1-3H3.
What are the key properties of 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine has a molecular weight of 392.44 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine is sourced from PubChem (CID 166912315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).