2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine

C9H19F3N4 — CID 111803168

IUPAC2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCN(C)CC(F)(F)F
InChIInChI=1S/C9H19F3N4/c1-7(2)15-8(13)14-4-5-16(3)6-9(10,11)12/h7H,4-6H2,1-3H3,(H3,13,14,15)
InChIKeyBMBDEZAQSKRXAI-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.79
Rot. Bonds5

About 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine

2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine (PubChem CID 111803168) has the molecular formula C9H19F3N4 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine
PubChem CID111803168
Molecular FormulaC9H19F3N4
Molecular Weight240.27 g/mol
Exact Mass240.16
IUPAC Name2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCN(C)CC(F)(F)F
InChIInChI=1S/C9H19F3N4/c1-7(2)15-8(13)14-4-5-16(3)6-9(10,11)12/h7H,4-6H2,1-3H3,(H3,13,14,15)
InChIKeyBMBDEZAQSKRXAI-UHFFFAOYSA-N
XLogP0.79
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine (CID 111803168) is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCN(C)CC(F)(F)F.
What is the InChIKey of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine?
The InChIKey is BMBDEZAQSKRXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4/c1-7(2)15-8(13)14-4-5-16(3)6-9(10,11)12/h7H,4-6H2,1-3H3,(H3,13,14,15).
What are the key properties of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine?
2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine has a molecular weight of 240.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111803168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).