(2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone

C25H31F5O — CID 90896577

IUPAC(2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone
SMILESCCCC1CCC(C2CCC23CCCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)C3)CC1
InChIInChI=1S/C25H31F5O/c1-2-4-14-6-8-15(9-7-14)17-10-12-25(17)11-3-5-16(13-25)24(31)18-19(26)21(28)23(30)22(29)20(18)27/h14-17H,2-13H2,1H3
InChIKeyDBBBFWKGXSOLCE-UHFFFAOYSA-N
MW442.51 g/mol
LogP7.76
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone

(2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone (PubChem CID 90896577) has the molecular formula C25H31F5O and a molecular weight of 442.51 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone
PubChem CID90896577
Molecular FormulaC25H31F5O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone
SMILESCCCC1CCC(C2CCC23CCCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)C3)CC1
InChIInChI=1S/C25H31F5O/c1-2-4-14-6-8-15(9-7-14)17-10-12-25(17)11-3-5-16(13-25)24(31)18-19(26)21(28)23(30)22(29)20(18)27/h14-17H,2-13H2,1H3
InChIKeyDBBBFWKGXSOLCE-UHFFFAOYSA-N
XLogP7.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone (CID 90896577) is (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone is CCCC1CCC(C2CCC23CCCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)C3)CC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone?
The InChIKey is DBBBFWKGXSOLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5O/c1-2-4-14-6-8-15(9-7-14)17-10-12-25(17)11-3-5-16(13-25)24(31)18-19(26)21(28)23(30)22(29)20(18)27/h14-17H,2-13H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone?
(2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone has a molecular weight of 442.51 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)-[3-(4-propylcyclohexyl)spiro[3.5]nonan-8-yl]methanone is sourced from PubChem (CID 90896577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).