1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane

C23H42F4N2O2 — CID 161081266

IUPAC1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane
SMILESC.CC(C)(C)C(=O)N1CCC(C(C)(F)F)CC1.CC(C)(C)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO.C10H17F2NO.CH4/c1-11(2,3)10(16)15-7-5-9(6-8-15)12(4,13)14;1-9(2,3)8(14)13-6-4-10(11,12)5-7-13;/h9H,5-8H2,1-4H3;4-7H2,1-3H3;1H4
InChIKeyUFYDYAKSCCDGFF-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.85
Rot. Bonds1

About 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane

1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane (PubChem CID 161081266) has the molecular formula C23H42F4N2O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane
PubChem CID161081266
Molecular FormulaC23H42F4N2O2
Molecular Weight454.59 g/mol
Exact Mass454.32
IUPAC Name1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane
SMILESC.CC(C)(C)C(=O)N1CCC(C(C)(F)F)CC1.CC(C)(C)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO.C10H17F2NO.CH4/c1-11(2,3)10(16)15-7-5-9(6-8-15)12(4,13)14;1-9(2,3)8(14)13-6-4-10(11,12)5-7-13;/h9H,5-8H2,1-4H3;4-7H2,1-3H3;1H4
InChIKeyUFYDYAKSCCDGFF-UHFFFAOYSA-N
XLogP5.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane?
The IUPAC name of 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane (CID 161081266) is 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane is C.CC(C)(C)C(=O)N1CCC(C(C)(F)F)CC1.CC(C)(C)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane?
The InChIKey is UFYDYAKSCCDGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO.C10H17F2NO.CH4/c1-11(2,3)10(16)15-7-5-9(6-8-15)12(4,13)14;1-9(2,3)8(14)13-6-4-10(11,12)5-7-13;/h9H,5-8H2,1-4H3;4-7H2,1-3H3;1H4.
What are the key properties of 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane?
1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane has a molecular weight of 454.59 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane is sourced from PubChem (CID 161081266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).