3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide

C9H16F3N3O — CID 121202701

IUPAC3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(COCC)C(C(F)(F)F)C1
InChIInChI=1S/C9H16F3N3O/c1-2-16-5-6-3-15(8(13)14)4-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14)
InChIKeyMBRQQSQCULYXAW-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.03
Rot. Bonds3

About 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide

3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide (PubChem CID 121202701) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide
PubChem CID121202701
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(COCC)C(C(F)(F)F)C1
InChIInChI=1S/C9H16F3N3O/c1-2-16-5-6-3-15(8(13)14)4-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14)
InChIKeyMBRQQSQCULYXAW-UHFFFAOYSA-N
XLogP1.03
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.03
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-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide (CID 121202701) is 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC(COCC)C(C(F)(F)F)C1.
What is the InChIKey of 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
The InChIKey is MBRQQSQCULYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-2-16-5-6-3-15(8(13)14)4-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14).
What are the key properties of 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide has a molecular weight of 239.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 121202701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).