2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone

C16H12F6N2O2 — CID 102061055

IUPAC2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
SMILESCC1c2c(c3ccccc3n2C(=O)C(F)(F)F)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H12F6N2O2/c1-8-12-10(6-7-23(8)13(25)15(17,18)19)9-4-2-3-5-11(9)24(12)14(26)16(20,21)22/h2-5,8H,6-7H2,1H3
InChIKeyQTWGKZVCECRZAV-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.85
Rot. Bonds

About 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone

2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 102061055) has the molecular formula C16H12F6N2O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
PubChem CID102061055
Molecular FormulaC16H12F6N2O2
Molecular Weight378.27 g/mol
Exact Mass378.08
IUPAC Name2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
SMILESCC1c2c(c3ccccc3n2C(=O)C(F)(F)F)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H12F6N2O2/c1-8-12-10(6-7-23(8)13(25)15(17,18)19)9-4-2-3-5-11(9)24(12)14(26)16(20,21)22/h2-5,8H,6-7H2,1H3
InChIKeyQTWGKZVCECRZAV-UHFFFAOYSA-N
XLogP3.85
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone (CID 102061055) is 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone is CC1c2c(c3ccccc3n2C(=O)C(F)(F)F)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is QTWGKZVCECRZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O2/c1-8-12-10(6-7-23(8)13(25)15(17,18)19)9-4-2-3-5-11(9)24(12)14(26)16(20,21)22/h2-5,8H,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 378.27 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 102061055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).