(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one

C13H12F3NO — CID 122387866

IUPAC(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2[C@@H]2CCC[C@@H]12
InChIInChI=1S/C13H12F3NO/c14-13(15,16)7-4-5-11-10(6-7)8-2-1-3-9(8)12(18)17-11/h4-6,8-9H,1-3H2,(H,17,18)/t8-,9-/m1/s1
InChIKeySREDABSPIJGOFW-RKDXNWHRSA-N
MW255.24 g/mol
LogP3.54
Rot. Bonds

About (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one

(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one (PubChem CID 122387866) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one.

Molecular Properties

Compound Name(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
PubChem CID122387866
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2[C@@H]2CCC[C@@H]12
InChIInChI=1S/C13H12F3NO/c14-13(15,16)7-4-5-11-10(6-7)8-2-1-3-9(8)12(18)17-11/h4-6,8-9H,1-3H2,(H,17,18)/t8-,9-/m1/s1
InChIKeySREDABSPIJGOFW-RKDXNWHRSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one with MolForge

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Related Compounds

3-(2-methylcyclopentyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106985958
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 71766413
(3S)-3-fluoro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 124938881
3-(2-methylpentan-3-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 106986831
2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid
CID 82184609
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
3-(furan-2-carbonyl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 70391342
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
(1R,8R)-4-(trifluoromethyl)tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 58591930
3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 24880899
[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]methanol
CID 22735329
5-tert-butyl-3-ethyl-1,3-dihydroindol-2-one
CID 106987056

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one?
The IUPAC name of (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one (CID 122387866) is (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one.
What is the SMILES notation for (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one?
The canonical SMILES for (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one is O=C1Nc2ccc(C(F)(F)F)cc2[C@@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one?
The InChIKey is SREDABSPIJGOFW-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-13(15,16)7-4-5-11-10(6-7)8-2-1-3-9(8)12(18)17-11/h4-6,8-9H,1-3H2,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one?
(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one has a molecular weight of 255.24 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one is sourced from PubChem (CID 122387866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).