2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine

C14H25F3N4 — CID 111995331

IUPAC2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=C(C)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4/c1-11(2)10-21-8-4-12(5-9-21)20-13(18-3)19-7-6-14(15,16)17/h12H,1,4-10H2,2-3H3,(H2,18,19,20)
InChIKeyXJIAFTJEQNGXRX-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.14
Rot. Bonds5

About 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111995331) has the molecular formula C14H25F3N4 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111995331
Molecular FormulaC14H25F3N4
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=C(C)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4/c1-11(2)10-21-8-4-12(5-9-21)20-13(18-3)19-7-6-14(15,16)17/h12H,1,4-10H2,2-3H3,(H2,18,19,20)
InChIKeyXJIAFTJEQNGXRX-UHFFFAOYSA-N
XLogP2.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473455
1-Ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474849
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018969
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018971
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317886
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318242
1-Ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778300
1-Ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111778301
2-Methyl-1-(1-propylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778304
2-Methyl-1-(1-propylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778305
1-Ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-Ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111995331) is 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine is C=C(C)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XJIAFTJEQNGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4/c1-11(2)10-21-8-4-12(5-9-21)20-13(18-3)19-7-6-14(15,16)17/h12H,1,4-10H2,2-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 306.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111995331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).