N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide

C16H16F4N2O2 — CID 16738640

IUPACN-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCCF)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C16H16F4N2O2/c17-6-7-21-15(23)14-11-3-1-2-10(11)12-8-9(24-16(18,19)20)4-5-13(12)22-14/h1-2,4-5,8,10-11,14,22H,3,6-7H2,(H,21,23)
InChIKeyKIEAPLSWUVOPKW-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.12
Rot. Bonds4

About N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide

N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 16738640) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
PubChem CID16738640
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC NameN-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCCF)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C16H16F4N2O2/c17-6-7-21-15(23)14-11-3-1-2-10(11)12-8-9(24-16(18,19)20)4-5-13(12)22-14/h1-2,4-5,8,10-11,14,22H,3,6-7H2,(H,21,23)
InChIKeyKIEAPLSWUVOPKW-UHFFFAOYSA-N
XLogP3.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 16738640) is N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is O=C(NCCF)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The InChIKey is KIEAPLSWUVOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c17-6-7-21-15(23)14-11-3-1-2-10(11)12-8-9(24-16(18,19)20)4-5-13(12)22-14/h1-2,4-5,8,10-11,14,22H,3,6-7H2,(H,21,23).
What are the key properties of N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 344.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 16738640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).