1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile

C15H13F3N2O — CID 87305122

IUPAC1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C1CCCN(C(=O)C(F)(F)F)C1C2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)14(21)20-5-1-2-11-12-6-9(8-19)3-4-10(12)7-13(11)20/h3-4,6,11,13H,1-2,5,7H2
InChIKeyHXABHVKBAGTSEK-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.75
Rot. Bonds

About 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile

1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile (PubChem CID 87305122) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
PubChem CID87305122
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C1CCCN(C(=O)C(F)(F)F)C1C2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)14(21)20-5-1-2-11-12-6-9(8-19)3-4-10(12)7-13(11)20/h3-4,6,11,13H,1-2,5,7H2
InChIKeyHXABHVKBAGTSEK-UHFFFAOYSA-N
XLogP2.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile with MolForge

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Related Compounds

1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305684
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87315200
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
CID 158339993
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546344
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 171086663
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
CID 91663492
4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
CID 126832113

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile (CID 87305122) is 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile is N#Cc1ccc2c(c1)C1CCCN(C(=O)C(F)(F)F)C1C2.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile?
The InChIKey is HXABHVKBAGTSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)14(21)20-5-1-2-11-12-6-9(8-19)3-4-10(12)7-13(11)20/h3-4,6,11,13H,1-2,5,7H2.
What are the key properties of 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile?
1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile has a molecular weight of 294.28 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile is sourced from PubChem (CID 87305122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).