3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide

C11H22F3N3O — CID 54996528

IUPAC3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCCOCC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3N3O/c1-9(2)17(6-4-10(15)16)5-3-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16)
InChIKeyCAEPWXVAQDJQKW-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.99
Rot. Bonds9

About 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide

3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide (PubChem CID 54996528) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
PubChem CID54996528
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCCOCC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3N3O/c1-9(2)17(6-4-10(15)16)5-3-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16)
InChIKeyCAEPWXVAQDJQKW-UHFFFAOYSA-N
XLogP1.99
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
The IUPAC name of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide (CID 54996528) is 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide.
What is the SMILES notation for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
The canonical SMILES for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide is [H]/N=C(\N)CCN(CCCOCC(F)(F)F)C(C)C.
What is the InChIKey of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
The InChIKey is CAEPWXVAQDJQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-9(2)17(6-4-10(15)16)5-3-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16).
What are the key properties of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide has a molecular weight of 269.31 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide is sourced from PubChem (CID 54996528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).