8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline

C20H22F3NO — CID 71049265

IUPAC8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline
SMILESCC(C)C1=CC2=C(CC1)NC(c1cc(F)c(F)cc1F)C1CCOC21
InChIInChI=1S/C20H22F3NO/c1-10(2)11-3-4-18-14(7-11)20-12(5-6-25-20)19(24-18)13-8-16(22)17(23)9-15(13)21/h7-10,12,19-20,24H,3-6H2,1-2H3
InChIKeyIBGBJWJLXIRAMN-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.78
Rot. Bonds2

About 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline

8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline (PubChem CID 71049265) has the molecular formula C20H22F3NO and a molecular weight of 349.40 g/mol. Its IUPAC name is 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline
PubChem CID71049265
Molecular FormulaC20H22F3NO
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline
SMILESCC(C)C1=CC2=C(CC1)NC(c1cc(F)c(F)cc1F)C1CCOC21
InChIInChI=1S/C20H22F3NO/c1-10(2)11-3-4-18-14(7-11)20-12(5-6-25-20)19(24-18)13-8-16(22)17(23)9-15(13)21/h7-10,12,19-20,24H,3-6H2,1-2H3
InChIKeyIBGBJWJLXIRAMN-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline?
The IUPAC name of 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline (CID 71049265) is 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline.
What is the SMILES notation for 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline?
The canonical SMILES for 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline is CC(C)C1=CC2=C(CC1)NC(c1cc(F)c(F)cc1F)C1CCOC21.
What is the InChIKey of 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline?
The InChIKey is IBGBJWJLXIRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO/c1-10(2)11-3-4-18-14(7-11)20-12(5-6-25-20)19(24-18)13-8-16(22)17(23)9-15(13)21/h7-10,12,19-20,24H,3-6H2,1-2H3.
What are the key properties of 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline?
8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline has a molecular weight of 349.40 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-4-(2,4,5-trifluorophenyl)-2,3,3a,4,5,6,7,9b-octahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 71049265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).