3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide

C9H18F3N3 — CID 64565886

IUPAC3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)CCC(F)(F)F
InChIInChI=1S/C9H18F3N3/c1-3-15(5-4-9(10,11)12)6-7(2)8(13)14/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyCMNCQUFEXOCRKB-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.83
Rot. Bonds6

About 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide

3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide (PubChem CID 64565886) has the molecular formula C9H18F3N3 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide
PubChem CID64565886
Molecular FormulaC9H18F3N3
Molecular Weight225.26 g/mol
Exact Mass225.15
IUPAC Name3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)CCC(F)(F)F
InChIInChI=1S/C9H18F3N3/c1-3-15(5-4-9(10,11)12)6-7(2)8(13)14/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyCMNCQUFEXOCRKB-UHFFFAOYSA-N
XLogP1.83
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.83
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 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide (CID 64565886) is 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CC)CCC(F)(F)F.
What is the InChIKey of 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide?
The InChIKey is CMNCQUFEXOCRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3/c1-3-15(5-4-9(10,11)12)6-7(2)8(13)14/h7H,3-6H2,1-2H3,(H3,13,14).
What are the key properties of 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide?
3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide has a molecular weight of 225.26 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide is sourced from PubChem (CID 64565886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).