3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine

C9H19F3N4O — CID 104887041

IUPAC3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
SMILESCOCCC/N=C(/NN)N(C)CCC(F)(F)F
InChIInChI=1S/C9H19F3N4O/c1-16(6-4-9(10,11)12)8(15-13)14-5-3-7-17-2/h3-7,13H2,1-2H3,(H,14,15)
InChIKeySCESPNDOMCYDCQ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.73
Rot. Bonds6

About 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine

3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine (PubChem CID 104887041) has the molecular formula C9H19F3N4O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
PubChem CID104887041
Molecular FormulaC9H19F3N4O
Molecular Weight256.27 g/mol
Exact Mass256.15
IUPAC Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
SMILESCOCCC/N=C(/NN)N(C)CCC(F)(F)F
InChIInChI=1S/C9H19F3N4O/c1-16(6-4-9(10,11)12)8(15-13)14-5-3-7-17-2/h3-7,13H2,1-2H3,(H,14,15)
InChIKeySCESPNDOMCYDCQ-UHFFFAOYSA-N
XLogP0.73
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883041
1-Amino-3-(3-methoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883044
3-Amino-2-(1-methoxypropan-2-yl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884155
3-Amino-2-(3-ethoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884157
3-Amino-2-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884160
3-Amino-2-(2-methoxyethyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884165
3-Amino-2-(1-methoxypropan-2-yl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884422
3-Amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884423
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
3-Amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884431
3-Amino-2-(3-ethoxypropyl)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884433
3-Amino-1-ethyl-2-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884436

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine (CID 104887041) is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine is COCCC/N=C(/NN)N(C)CCC(F)(F)F.
What is the InChIKey of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is SCESPNDOMCYDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4O/c1-16(6-4-9(10,11)12)8(15-13)14-5-3-7-17-2/h3-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 256.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 104887041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).