1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H25F3N4O — CID 109472053

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C13H25F3N4O/c1-17-11(18-7-4-13(14,15)16)19-10-12(20(2)3)5-8-21-9-6-12/h4-10H2,1-3H3,(H2,17,18,19)
InChIKeyGNGFBSDMLCYKMM-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.21
Rot. Bonds5

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472053) has the molecular formula C13H25F3N4O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472053
Molecular FormulaC13H25F3N4O
Molecular Weight310.36 g/mol
Exact Mass310.20
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C13H25F3N4O/c1-17-11(18-7-4-13(14,15)16)19-10-12(20(2)3)5-8-21-9-6-12/h4-10H2,1-3H3,(H2,17,18,19)
InChIKeyGNGFBSDMLCYKMM-UHFFFAOYSA-N
XLogP1.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472053) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is GNGFBSDMLCYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O/c1-17-11(18-7-4-13(14,15)16)19-10-12(20(2)3)5-8-21-9-6-12/h4-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 310.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).