Bis[2-(trifluoromethyl)piperidin-1-yl]methanone

C13H18F6N2O — CID 87726117

IUPACbis[2-(trifluoromethyl)piperidin-1-yl]methanone
SMILESC1CCN(C(C1)C(F)(F)F)C(=O)N2CCCCC2C(F)(F)F
InChIInChI=1S/C13H18F6N2O/c14-12(15,16)9-5-1-3-7-20(9)11(22)21-8-4-2-6-10(21)13(17,18)19/h9-10H,1-8H2
InChIKeyWNKWQIMUWANGRJ-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.80
Rot. Bonds

About Bis[2-(trifluoromethyl)piperidin-1-yl]methanone

Bis[2-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 87726117) has the molecular formula C13H18F6N2O and a molecular weight of 332.28 g/mol. Its IUPAC name is bis[2-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound NameBis[2-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID87726117
Molecular FormulaC13H18F6N2O
Molecular Weight332.28 g/mol
Exact Mass332.13
IUPAC Namebis[2-(trifluoromethyl)piperidin-1-yl]methanone
SMILESC1CCN(C(C1)C(F)(F)F)C(=O)N2CCCCC2C(F)(F)F
InChIInChI=1S/C13H18F6N2O/c14-12(15,16)9-5-1-3-7-20(9)11(22)21-8-4-2-6-10(21)13(17,18)19/h9-10H,1-8H2
InChIKeyWNKWQIMUWANGRJ-UHFFFAOYSA-N
XLogP3.80
TPSA23.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity372

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bis(2,2-difluoropiperidin-1-yl)methanone
CID 68882898
Bis(2-fluoropiperidin-1-yl)methanone
CID 68883073
(4,4-Difluoropiperidin-1-yl)-(2-methylpiperidin-1-yl)methanone
CID 117710739
(4,4-Difluoropiperidin-1-yl)(4-methylpiperazin-1-yl)methanone
CID 121184662
(4,4-Difluoropiperidin-1-yl)-piperidin-1-ylmethanone
CID 123780835
(3,3-Difluoropiperidin-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 124200315
(3-Fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124200330
(4-Fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124200331
(4,4-Difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124200332
(3,3-Difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 126752735
Bis[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 140517086
Bis(4,4-difluoropiperidin-1-yl)methanone
CID 140517091

Frequently Asked Questions

What is the IUPAC name of Bis[2-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of Bis[2-(trifluoromethyl)piperidin-1-yl]methanone (CID 87726117) is bis[2-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for Bis[2-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for Bis[2-(trifluoromethyl)piperidin-1-yl]methanone is C1CCN(C(C1)C(F)(F)F)C(=O)N2CCCCC2C(F)(F)F.
What is the InChIKey of Bis[2-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is WNKWQIMUWANGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O/c14-12(15,16)9-5-1-3-7-20(9)11(22)21-8-4-2-6-10(21)13(17,18)19/h9-10H,1-8H2.
What are the key properties of Bis[2-(trifluoromethyl)piperidin-1-yl]methanone?
Bis[2-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 332.28 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Bis[2-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 87726117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).