4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H22F3NO — CID 10404814

IUPAC4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1C=CCC1C(C1CCCCC1)N2
InChIInChI=1S/C19H22F3NO/c20-19(21,22)24-13-9-10-17-16(11-13)14-7-4-8-15(14)18(23-17)12-5-2-1-3-6-12/h4,7,9-12,14-15,18,23H,1-3,5-6,8H2
InChIKeyLQXFUASSEPJGKA-UHFFFAOYSA-N
MW337.38 g/mol
LogP5.62
Rot. Bonds2

About 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 10404814) has the molecular formula C19H22F3NO and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID10404814
Molecular FormulaC19H22F3NO
Molecular Weight337.38 g/mol
Exact Mass337.17
IUPAC Name4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1C=CCC1C(C1CCCCC1)N2
InChIInChI=1S/C19H22F3NO/c20-19(21,22)24-13-9-10-17-16(11-13)14-7-4-8-15(14)18(23-17)12-5-2-1-3-6-12/h4,7,9-12,14-15,18,23H,1-3,5-6,8H2
InChIKeyLQXFUASSEPJGKA-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6975645
(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7200351
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol
CID 124674077
(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7092861
methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
CID 16738633
N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738638
N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 142930971
(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179795
(3aS,4R,9bR)-4-[(1S)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 99719776
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 10404814) is 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)Oc1ccc2c(c1)C1C=CCC1C(C1CCCCC1)N2.
What is the InChIKey of 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is LQXFUASSEPJGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c20-19(21,22)24-13-9-10-17-16(11-13)14-7-4-8-15(14)18(23-17)12-5-2-1-3-6-12/h4,7,9-12,14-15,18,23H,1-3,5-6,8H2.
What are the key properties of 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 337.38 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 10404814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).