4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

C13H20F6N2O4 — CID 53484595

IUPAC4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESC1CN(CC2CCNCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2.2C2HF3O2/c1-6-11(7-1)8-9-2-4-10-5-3-9;2*3-2(4,5)1(6)7/h9-10H,1-8H2;2*(H,6,7)
InChIKeyPEMKSALDUAQBHS-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.96
Rot. Bonds2

About 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53484595) has the molecular formula C13H20F6N2O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53484595
Molecular FormulaC13H20F6N2O4
Molecular Weight382.30 g/mol
Exact Mass382.13
IUPAC Name4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESC1CN(CC2CCNCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2.2C2HF3O2/c1-6-11(7-1)8-9-2-4-10-5-3-9;2*3-2(4,5)1(6)7/h9-10H,1-8H2;2*(H,6,7)
InChIKeyPEMKSALDUAQBHS-UHFFFAOYSA-N
XLogP1.96
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 53484595) is 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is C1CN(CC2CCNCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PEMKSALDUAQBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2.2C2HF3O2/c1-6-11(7-1)8-9-2-4-10-5-3-9;2*3-2(4,5)1(6)7/h9-10H,1-8H2;2*(H,6,7).
What are the key properties of 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 382.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53484595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).