(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C12H12F3N2+ — CID 7221946

IUPAC(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESFC(F)(F)[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H11F3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2/p+1/t11-/m1/s1
InChIKeyMTJHHRXTCMKWEC-LLVKDONJSA-O
MW241.24 g/mol
LogP1.89
Rot. Bonds

About (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 7221946) has the molecular formula C12H12F3N2+ and a molecular weight of 241.24 g/mol. Its IUPAC name is (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID7221946
Molecular FormulaC12H12F3N2+
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESFC(F)(F)[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H11F3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2/p+1/t11-/m1/s1
InChIKeyMTJHHRXTCMKWEC-LLVKDONJSA-O
XLogP1.89
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
3-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 65335385
(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6954834
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6931422
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 1426553
[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]methanamine
CID 26342575
2,3,4,9-tetrahydro-1H-carbazole-1-thiol
CID 138599371

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 7221946) is (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is FC(F)(F)[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21.
What is the InChIKey of (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is MTJHHRXTCMKWEC-LLVKDONJSA-O. The full InChI is InChI=1S/C12H11F3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2/p+1/t11-/m1/s1.
What are the key properties of (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 241.24 g/mol, XLogP of 1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 7221946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).