1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane

C24H42F6O2 — CID 135266790

IUPAC1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane
SMILESCC(C)CCCC(C)CCCC1CC(CCC(C)(OCC(F)(F)F)OCC(F)(F)F)C1C
InChIInChI=1S/C24H42F6O2/c1-17(2)8-6-9-18(3)10-7-11-20-14-21(19(20)4)12-13-22(5,31-15-23(25,26)27)32-16-24(28,29)30/h17-21H,6-16H2,1-5H3
InChIKeyGXCNABSNRGLJDH-UHFFFAOYSA-N
MW476.59 g/mol
LogP8.55
Rot. Bonds15

About 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane

1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane (PubChem CID 135266790) has the molecular formula C24H42F6O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane.

Molecular Properties

Compound Name1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane
PubChem CID135266790
Molecular FormulaC24H42F6O2
Molecular Weight476.59 g/mol
Exact Mass476.31
IUPAC Name1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane
SMILESCC(C)CCCC(C)CCCC1CC(CCC(C)(OCC(F)(F)F)OCC(F)(F)F)C1C
InChIInChI=1S/C24H42F6O2/c1-17(2)8-6-9-18(3)10-7-11-20-14-21(19(20)4)12-13-22(5,31-15-23(25,26)27)32-16-24(28,29)30/h17-21H,6-16H2,1-5H3
InChIKeyGXCNABSNRGLJDH-UHFFFAOYSA-N
XLogP8.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane?
The IUPAC name of 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane (CID 135266790) is 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane.
What is the SMILES notation for 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane?
The canonical SMILES for 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane is CC(C)CCCC(C)CCCC1CC(CCC(C)(OCC(F)(F)F)OCC(F)(F)F)C1C.
What is the InChIKey of 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane?
The InChIKey is GXCNABSNRGLJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F6O2/c1-17(2)8-6-9-18(3)10-7-11-20-14-21(19(20)4)12-13-22(5,31-15-23(25,26)27)32-16-24(28,29)30/h17-21H,6-16H2,1-5H3.
What are the key properties of 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane?
1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane has a molecular weight of 476.59 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(2,2,2-trifluoroethoxy)butyl]-3-(4,8-dimethylnonyl)-2-methylcyclobutane is sourced from PubChem (CID 135266790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).