2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane

C19H38F2 — CID 170598866

IUPAC2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane
SMILESCC(C)C(C)CCC(C)(F)F.CC(C)C1CCCCCC1
InChIInChI=1S/C10H20.C9H18F2/c1-9(2)10-7-5-3-4-6-8-10;1-7(2)8(3)5-6-9(4,10)11/h9-10H,3-8H2,1-2H3;7-8H,5-6H2,1-4H3
InChIKeyJBFONRAEJVXHAL-UHFFFAOYSA-N
MW304.51 g/mol
LogP7.33
Rot. Bonds5

About 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane

2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane (PubChem CID 170598866) has the molecular formula C19H38F2 and a molecular weight of 304.51 g/mol. Its IUPAC name is 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane.

Molecular Properties

Compound Name2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane
PubChem CID170598866
Molecular FormulaC19H38F2
Molecular Weight304.51 g/mol
Exact Mass304.29
IUPAC Name2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane
SMILESCC(C)C(C)CCC(C)(F)F.CC(C)C1CCCCCC1
InChIInChI=1S/C10H20.C9H18F2/c1-9(2)10-7-5-3-4-6-8-10;1-7(2)8(3)5-6-9(4,10)11/h9-10H,3-8H2,1-2H3;7-8H,5-6H2,1-4H3
InChIKeyJBFONRAEJVXHAL-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.51
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane?
The IUPAC name of 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane (CID 170598866) is 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane.
What is the SMILES notation for 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane?
The canonical SMILES for 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane is CC(C)C(C)CCC(C)(F)F.CC(C)C1CCCCCC1.
What is the InChIKey of 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane?
The InChIKey is JBFONRAEJVXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C9H18F2/c1-9(2)10-7-5-3-4-6-8-10;1-7(2)8(3)5-6-9(4,10)11/h9-10H,3-8H2,1-2H3;7-8H,5-6H2,1-4H3.
What are the key properties of 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane?
2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane has a molecular weight of 304.51 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,6-dimethylheptane;propan-2-ylcycloheptane is sourced from PubChem (CID 170598866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).