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

C9H18F3N3 — CID 62364797

IUPAC1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)/N=C(\N)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3N3/c1-6(2)14-8(13)15(7(3)4)5-9(10,11)12/h6-7H,5H2,1-4H3,(H2,13,14)
InChIKeyBXPRFPCGFDHWPX-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.98
Rot. Bonds3

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

1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 62364797) has the molecular formula C9H18F3N3 and a molecular weight of 225.26 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID62364797
Molecular FormulaC9H18F3N3
Molecular Weight225.26 g/mol
Exact Mass225.15
IUPAC Name1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)/N=C(\N)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3N3/c1-6(2)14-8(13)15(7(3)4)5-9(10,11)12/h6-7H,5H2,1-4H3,(H2,13,14)
InChIKeyBXPRFPCGFDHWPX-UHFFFAOYSA-N
XLogP1.98
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine (CID 62364797) is 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine is CC(C)/N=C(\N)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is BXPRFPCGFDHWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3/c1-6(2)14-8(13)15(7(3)4)5-9(10,11)12/h6-7H,5H2,1-4H3,(H2,13,14).
What are the key properties of 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 225.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 62364797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).