3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine

C9H19F3N4 — CID 104884428

IUPAC3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)/N=C(/NN)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H19F3N4/c1-6(2)14-8(15-13)16(7(3)4)5-9(10,11)12/h6-7H,5,13H2,1-4H3,(H,14,15)
InChIKeyGXTNXPFPPAFLPA-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.49
Rot. Bonds3

About 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine

3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104884428) has the molecular formula C9H19F3N4 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID104884428
Molecular FormulaC9H19F3N4
Molecular Weight240.27 g/mol
Exact Mass240.16
IUPAC Name3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)/N=C(/NN)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H19F3N4/c1-6(2)14-8(15-13)16(7(3)4)5-9(10,11)12/h6-7H,5,13H2,1-4H3,(H,14,15)
InChIKeyGXTNXPFPPAFLPA-UHFFFAOYSA-N
XLogP1.49
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

3-Amino-1,2-dimethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882030
3-Amino-2-methyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882055
3-Amino-1-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882056
3-Amino-1-cyclopropyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882058
3-Amino-2-methyl-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882060
3-Amino-1,2-dimethyl-1-(3,3,3-trifluoropropyl)guanidine
CID 104882312
3-Amino-1-(2,2-difluoroethyl)-1,2-dimethylguanidine
CID 104882497
3-Amino-2-butyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884156
3-Amino-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884158
3-Amino-1-methyl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884159
3-Amino-2-cyclopentyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884161
3-Amino-1-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884162

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine (CID 104884428) is 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine is CC(C)/N=C(/NN)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is GXTNXPFPPAFLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4/c1-6(2)14-8(15-13)16(7(3)4)5-9(10,11)12/h6-7H,5,13H2,1-4H3,(H,14,15).
What are the key properties of 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 240.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104884428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).