1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C16H27F6N3O4 — CID 162315628

IUPAC1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(CN2CCC(N)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H25N3.2C2HF3O2/c1-14-6-2-11(3-7-14)10-15-8-4-12(13)5-9-15;2*3-2(4,5)1(6)7/h11-12H,2-10,13H2,1H3;2*(H,6,7)
InChIKeyRQZNIKOCBNWGLN-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.02
Rot. Bonds2

About 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162315628) has the molecular formula C16H27F6N3O4 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162315628
Molecular FormulaC16H27F6N3O4
Molecular Weight439.40 g/mol
Exact Mass439.19
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(CN2CCC(N)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H25N3.2C2HF3O2/c1-14-6-2-11(3-7-14)10-15-8-4-12(13)5-9-15;2*3-2(4,5)1(6)7/h11-12H,2-10,13H2,1H3;2*(H,6,7)
InChIKeyRQZNIKOCBNWGLN-UHFFFAOYSA-N
XLogP2.02
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 162315628) is 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CN1CCC(CN2CCC(N)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RQZNIKOCBNWGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3.2C2HF3O2/c1-14-6-2-11(3-7-14)10-15-8-4-12(13)5-9-15;2*3-2(4,5)1(6)7/h11-12H,2-10,13H2,1H3;2*(H,6,7).
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 439.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162315628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).