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

C22H24F4N2O — CID 166912252

IUPAC[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
SMILESCOCC(C)(C)Cn1cc(CN)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C22H24F4N2O/c1-21(2,13-29-3)12-28-11-14(10-27)16-8-19(23)17(9-20(16)28)15-6-4-5-7-18(15)22(24,25)26/h4-9,11H,10,12-13,27H2,1-3H3
InChIKeyPHLDXIGOQRCZDI-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.60
Rot. Bonds6

About [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine

[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine (PubChem CID 166912252) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine.

Molecular Properties

Compound Name[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
PubChem CID166912252
Molecular FormulaC22H24F4N2O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
SMILESCOCC(C)(C)Cn1cc(CN)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C22H24F4N2O/c1-21(2,13-29-3)12-28-11-14(10-27)16-8-19(23)17(9-20(16)28)15-6-4-5-7-18(15)22(24,25)26/h4-9,11H,10,12-13,27H2,1-3H3
InChIKeyPHLDXIGOQRCZDI-UHFFFAOYSA-N
XLogP5.60
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
The IUPAC name of [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine (CID 166912252) is [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine.
What is the SMILES notation for [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
The canonical SMILES for [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine is COCC(C)(C)Cn1cc(CN)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
The InChIKey is PHLDXIGOQRCZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O/c1-21(2,13-29-3)12-28-11-14(10-27)16-8-19(23)17(9-20(16)28)15-6-4-5-7-18(15)22(24,25)26/h4-9,11H,10,12-13,27H2,1-3H3.
What are the key properties of [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine?
[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine has a molecular weight of 408.44 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine is sourced from PubChem (CID 166912252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).