[(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate

C14H12F6N2O4 — CID 164775571

IUPAC[(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O
InChIInChI=1S/C12H11F3N2O2.C2HF3O2/c13-12(14,15)8-3-1-2-7-6(5-17-10(7)8)4-9(16)11(18)19;3-2(4,5)1(6)7/h1-3,5,9,17H,4,16H2,(H,18,19);(H,6,7)/t9-;/m0./s1
InChIKeyFVTXEFVOOFOUPO-FVGYRXGTSA-N
MW386.25 g/mol
LogP0.72
Rot. Bonds3

About [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate

[(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 164775571) has the molecular formula C14H12F6N2O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
PubChem CID164775571
Molecular FormulaC14H12F6N2O4
Molecular Weight386.25 g/mol
Exact Mass386.07
IUPAC Name[(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O
InChIInChI=1S/C12H11F3N2O2.C2HF3O2/c13-12(14,15)8-3-1-2-7-6(5-17-10(7)8)4-9(16)11(18)19;3-2(4,5)1(6)7/h1-3,5,9,17H,4,16H2,(H,18,19);(H,6,7)/t9-;/m0./s1
InChIKeyFVTXEFVOOFOUPO-FVGYRXGTSA-N
XLogP0.72
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-ethyl-7-(trifluoromethyl)-1H-indole
CID 177016084
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451418
2-amino-2-[7-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073468
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451578
O-[[7-(trifluoromethyl)-1H-indol-3-yl]methyl]hydroxylamine
CID 117197300
3-[7-(trifluoromethyl)-1H-indol-3-yl]propan-1-amine
CID 5135495
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412
ethyl 2-amino-2-[7-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 115073299
[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide
CID 160805144
5-[7-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-4-carboxylic acid
CID 136986130
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate (CID 164775571) is [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is FVTXEFVOOFOUPO-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H11F3N2O2.C2HF3O2/c13-12(14,15)8-3-1-2-7-6(5-17-10(7)8)4-9(16)11(18)19;3-2(4,5)1(6)7/h1-3,5,9,17H,4,16H2,(H,18,19);(H,6,7)/t9-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
[(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 386.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 164775571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).