[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine

C21H23F3N2 — CID 168956772

IUPAC[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CN)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C21H23F3N2/c1-20(2,3)13-26-12-15(11-25)17-9-8-14(10-19(17)26)16-6-4-5-7-18(16)21(22,23)24/h4-10,12H,11,13,25H2,1-3H3
InChIKeyKPAXMXKHUQRMHL-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.83
Rot. Bonds3

About [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine

[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine (PubChem CID 168956772) has the molecular formula C21H23F3N2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
PubChem CID168956772
Molecular FormulaC21H23F3N2
Molecular Weight360.42 g/mol
Exact Mass360.18
IUPAC Name[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CN)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C21H23F3N2/c1-20(2,3)13-26-12-15(11-25)17-9-8-14(10-19(17)26)16-6-4-5-7-18(16)21(22,23)24/h4-10,12H,11,13,25H2,1-3H3
InChIKeyKPAXMXKHUQRMHL-UHFFFAOYSA-N
XLogP5.83
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
CID 169304554
[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 166912252
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911102
[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine
CID 168956776
N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
CID 169304440
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide
CID 166911551
ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
CID 150129006
[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 168956952
N-cyclobutylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methanamine
CID 168956878
2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
CID 166911110

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
The IUPAC name of [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine (CID 168956772) is [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine.
What is the SMILES notation for [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
The canonical SMILES for [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine is CC(C)(C)Cn1cc(CN)c2ccc(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
The InChIKey is KPAXMXKHUQRMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2/c1-20(2,3)13-26-12-15(11-25)17-9-8-14(10-19(17)26)16-6-4-5-7-18(16)21(22,23)24/h4-10,12H,11,13,25H2,1-3H3.
What are the key properties of [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine has a molecular weight of 360.42 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine is sourced from PubChem (CID 168956772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).