2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium

C17H16F3NO2 — CID 158044450

IUPAC2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium
SMILESCC1=[NH+]c2ccc3ccccc3c2C1(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H15N.C2HF3O2/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;3-2(4,5)1(6)7/h4-9H,1-3H3;(H,6,7)
InChIKeyFISVSRJOEUNOEF-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.60
Rot. Bonds

About 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium

2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium (PubChem CID 158044450) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium
PubChem CID158044450
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium
SMILESCC1=[NH+]c2ccc3ccccc3c2C1(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H15N.C2HF3O2/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;3-2(4,5)1(6)7/h4-9H,1-3H3;(H,6,7)
InChIKeyFISVSRJOEUNOEF-UHFFFAOYSA-N
XLogP1.60
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium?
The IUPAC name of 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium (CID 158044450) is 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium?
The canonical SMILES for 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium is CC1=[NH+]c2ccc3ccccc3c2C1(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium?
The InChIKey is FISVSRJOEUNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N.C2HF3O2/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;3-2(4,5)1(6)7/h4-9H,1-3H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium?
2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium has a molecular weight of 323.31 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;1,1,2-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 158044450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).