2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine

C23H47F3N2 — CID 159926620

IUPAC2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine
SMILESCC1CCN(C)CC1.CC1CCN(CCC(F)(F)F)CC1.CCCC(C)(C)C
InChIInChI=1S/C9H16F3N.C7H15N.C7H16/c1-8-2-5-13(6-3-8)7-4-9(10,11)12;1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4/h8H,2-7H2,1H3;7H,3-6H2,1-2H3;5-6H2,1-4H3
InChIKeyNZCBNKHTRDVVIF-UHFFFAOYSA-N
MW408.64 g/mol
LogP6.85
Rot. Bonds3

About 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine

2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine (PubChem CID 159926620) has the molecular formula C23H47F3N2 and a molecular weight of 408.64 g/mol. Its IUPAC name is 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine.

Molecular Properties

Compound Name2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine
PubChem CID159926620
Molecular FormulaC23H47F3N2
Molecular Weight408.64 g/mol
Exact Mass408.37
IUPAC Name2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine
SMILESCC1CCN(C)CC1.CC1CCN(CCC(F)(F)F)CC1.CCCC(C)(C)C
InChIInChI=1S/C9H16F3N.C7H15N.C7H16/c1-8-2-5-13(6-3-8)7-4-9(10,11)12;1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4/h8H,2-7H2,1H3;7H,3-6H2,1-2H3;5-6H2,1-4H3
InChIKeyNZCBNKHTRDVVIF-UHFFFAOYSA-N
XLogP6.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine?
The IUPAC name of 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine (CID 159926620) is 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine.
What is the SMILES notation for 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine?
The canonical SMILES for 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine is CC1CCN(C)CC1.CC1CCN(CCC(F)(F)F)CC1.CCCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine?
The InChIKey is NZCBNKHTRDVVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N.C7H15N.C7H16/c1-8-2-5-13(6-3-8)7-4-9(10,11)12;1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4/h8H,2-7H2,1H3;7H,3-6H2,1-2H3;5-6H2,1-4H3.
What are the key properties of 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine?
2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine has a molecular weight of 408.64 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentane;1,4-dimethylpiperidine;4-methyl-1-(3,3,3-trifluoropropyl)piperidine is sourced from PubChem (CID 159926620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).