6-(trifluoromethyl)-3H-indol-1-ium-2-amine

C9H8F3N2+ — CID 135087092

IUPAC6-(trifluoromethyl)-3H-indol-1-ium-2-amine
SMILESNC1=[NH+]c2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C9H7F3N2/c10-9(11,12)6-2-1-5-3-8(13)14-7(5)4-6/h1-2,4H,3H2,(H2,13,14)/p+1
InChIKeyPIOQTDZBUBMEAT-UHFFFAOYSA-O
MW201.17 g/mol
LogP0.33
Rot. Bonds

About 6-(trifluoromethyl)-3H-indol-1-ium-2-amine

6-(trifluoromethyl)-3H-indol-1-ium-2-amine (PubChem CID 135087092) has the molecular formula C9H8F3N2+ and a molecular weight of 201.17 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3H-indol-1-ium-2-amine.

Molecular Properties

Compound Name6-(trifluoromethyl)-3H-indol-1-ium-2-amine
PubChem CID135087092
Molecular FormulaC9H8F3N2+
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name6-(trifluoromethyl)-3H-indol-1-ium-2-amine
SMILESNC1=[NH+]c2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C9H7F3N2/c10-9(11,12)6-2-1-5-3-8(13)14-7(5)4-6/h1-2,4H,3H2,(H2,13,14)/p+1
InChIKeyPIOQTDZBUBMEAT-UHFFFAOYSA-O
XLogP0.33
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3H-indol-1-ium-2-amine?
The IUPAC name of 6-(trifluoromethyl)-3H-indol-1-ium-2-amine (CID 135087092) is 6-(trifluoromethyl)-3H-indol-1-ium-2-amine.
What is the SMILES notation for 6-(trifluoromethyl)-3H-indol-1-ium-2-amine?
The canonical SMILES for 6-(trifluoromethyl)-3H-indol-1-ium-2-amine is NC1=[NH+]c2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of 6-(trifluoromethyl)-3H-indol-1-ium-2-amine?
The InChIKey is PIOQTDZBUBMEAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7F3N2/c10-9(11,12)6-2-1-5-3-8(13)14-7(5)4-6/h1-2,4H,3H2,(H2,13,14)/p+1.
What are the key properties of 6-(trifluoromethyl)-3H-indol-1-ium-2-amine?
6-(trifluoromethyl)-3H-indol-1-ium-2-amine has a molecular weight of 201.17 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3H-indol-1-ium-2-amine is sourced from PubChem (CID 135087092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).