2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid

C18H14F6N2O2 — CID 175850689

IUPAC2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESNCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2.C2HF3O2/c17-10-3-1-9(2-4-10)15-12(5-6-20)13-7-11(18)8-14(19)16(13)21-15;3-2(4,5)1(6)7/h1-4,7-8,21H,5-6,20H2;(H,6,7)
InChIKeyJFPYXVNQHKPSTI-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.39
Rot. Bonds3

About 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 175850689) has the molecular formula C18H14F6N2O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID175850689
Molecular FormulaC18H14F6N2O2
Molecular Weight404.31 g/mol
Exact Mass404.10
IUPAC Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESNCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2.C2HF3O2/c17-10-3-1-9(2-4-10)15-12(5-6-20)13-7-11(18)8-14(19)16(13)21-15;3-2(4,5)1(6)7/h1-4,7-8,21H,5-6,20H2;(H,6,7)
InChIKeyJFPYXVNQHKPSTI-UHFFFAOYSA-N
XLogP4.39
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 175850689) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid is NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JFPYXVNQHKPSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2.C2HF3O2/c17-10-3-1-9(2-4-10)15-12(5-6-20)13-7-11(18)8-14(19)16(13)21-15;3-2(4,5)1(6)7/h1-4,7-8,21H,5-6,20H2;(H,6,7).
What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 404.31 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175850689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).