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

C14H27F3N4 — CID 109472881

IUPAC1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(CC)C1)NCCC(F)(F)F
InChIInChI=1S/C14H27F3N4/c1-3-18-13(19-8-7-14(15,16)17)20-10-12-6-5-9-21(4-2)11-12/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyFLHHFLGBWAERHP-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.23
Rot. Bonds6

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

1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472881) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472881
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(CC)C1)NCCC(F)(F)F
InChIInChI=1S/C14H27F3N4/c1-3-18-13(19-8-7-14(15,16)17)20-10-12-6-5-9-21(4-2)11-12/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyFLHHFLGBWAERHP-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.23
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 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472881) is 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1CCCN(CC)C1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FLHHFLGBWAERHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-3-18-13(19-8-7-14(15,16)17)20-10-12-6-5-9-21(4-2)11-12/h12H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).