2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H23F3N4 — CID 109475037

IUPAC2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCN(C)C1
InChIInChI=1S/C12H23F3N4/c1-16-11(17-6-5-12(13,14)15)18-8-10-4-3-7-19(2)9-10/h10H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyLWBZGDUOORUKNO-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.45
Rot. Bonds4

About 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109475037) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109475037
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Name2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCN(C)C1
InChIInChI=1S/C12H23F3N4/c1-16-11(17-6-5-12(13,14)15)18-8-10-4-3-7-19(2)9-10/h10H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyLWBZGDUOORUKNO-UHFFFAOYSA-N
XLogP1.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109475037) is 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CCCN(C)C1.
What is the InChIKey of 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LWBZGDUOORUKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4/c1-16-11(17-6-5-12(13,14)15)18-8-10-4-3-7-19(2)9-10/h10H,3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 280.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109475037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).