2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)

C17H19F9N4O4 — CID 171350769

IUPAC2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17F3N4.2C2HF3O2/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18;2*3-2(4,5)1(6)7/h5-8,19H,1-4H2,(H4,17,18,20);2*(H,6,7)
InChIKeySAURXCDSOWIQNF-UHFFFAOYSA-N
MW514.35 g/mol
LogP3.34
Rot. Bonds2

About 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)

2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171350769) has the molecular formula C17H19F9N4O4 and a molecular weight of 514.35 g/mol. Its IUPAC name is 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171350769
Molecular FormulaC17H19F9N4O4
Molecular Weight514.35 g/mol
Exact Mass514.13
IUPAC Name2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17F3N4.2C2HF3O2/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18;2*3-2(4,5)1(6)7/h5-8,19H,1-4H2,(H4,17,18,20);2*(H,6,7)
InChIKeySAURXCDSOWIQNF-UHFFFAOYSA-N
XLogP3.34
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) (CID 171350769) is 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) is NC(N)=Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SAURXCDSOWIQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4.2C2HF3O2/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18;2*3-2(4,5)1(6)7/h5-8,19H,1-4H2,(H4,17,18,20);2*(H,6,7).
What are the key properties of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171350769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).