5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane

C29H51F3 — CID 70974200

IUPAC5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane
SMILESCC1CCC(C(C2CCC(C)C(C)CC2)(C2CCC(C)C(C)CC2)C(F)(F)F)CCC1C
InChIInChI=1S/C29H51F3/c1-19-7-13-25(14-8-20(19)2)28(29(30,31)32,26-15-9-21(3)22(4)10-16-26)27-17-11-23(5)24(6)12-18-27/h19-27H,7-18H2,1-6H3
InChIKeySHISBHFUNXSIST-UHFFFAOYSA-N
MW456.72 g/mol
LogP9.92
Rot. Bonds3

About 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane

5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane (PubChem CID 70974200) has the molecular formula C29H51F3 and a molecular weight of 456.72 g/mol. Its IUPAC name is 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane.

Molecular Properties

Compound Name5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane
PubChem CID70974200
Molecular FormulaC29H51F3
Molecular Weight456.72 g/mol
Exact Mass456.39
IUPAC Name5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane
SMILESCC1CCC(C(C2CCC(C)C(C)CC2)(C2CCC(C)C(C)CC2)C(F)(F)F)CCC1C
InChIInChI=1S/C29H51F3/c1-19-7-13-25(14-8-20(19)2)28(29(30,31)32,26-15-9-21(3)22(4)10-16-26)27-17-11-23(5)24(6)12-18-27/h19-27H,7-18H2,1-6H3
InChIKeySHISBHFUNXSIST-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane 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 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane?
The IUPAC name of 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane (CID 70974200) is 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane.
What is the SMILES notation for 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane?
The canonical SMILES for 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane is CC1CCC(C(C2CCC(C)C(C)CC2)(C2CCC(C)C(C)CC2)C(F)(F)F)CCC1C.
What is the InChIKey of 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane?
The InChIKey is SHISBHFUNXSIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51F3/c1-19-7-13-25(14-8-20(19)2)28(29(30,31)32,26-15-9-21(3)22(4)10-16-26)27-17-11-23(5)24(6)12-18-27/h19-27H,7-18H2,1-6H3.
What are the key properties of 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane?
5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane has a molecular weight of 456.72 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane is sourced from PubChem (CID 70974200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).