3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide

C9H16F3N3O — CID 103534168

IUPAC3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCC(OC)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-16-6-2-3-15(4-6)5-7(8(13)14)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14)
InChIKeyPNRWTNDEICXJTP-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.82
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide (PubChem CID 103534168) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide
PubChem CID103534168
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCC(OC)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-16-6-2-3-15(4-6)5-7(8(13)14)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14)
InChIKeyPNRWTNDEICXJTP-UHFFFAOYSA-N
XLogP0.82
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanimidamide
CID 54988219
2-Methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 61577915
3-[2-Methylpropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 61662607
3-[Ethyl-[2-(trifluoromethoxy)ethyl]amino]-2-methylpropanimidamide
CID 65803464
2-Methyl-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 65803673
3-[2-Methylpropyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 65803878
2-[(2,6-Dimethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370528
3,3,3-Trifluoro-2-[(2-methylmorpholin-4-yl)methyl]propanimidamide
CID 103370531
2-[[Bis(2-methoxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370623
3,3,3-Trifluoro-2-[[2-methoxyethyl(methyl)amino]methyl]propanimidamide
CID 103370628
2-[[Ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370634
2-[[Ethyl(2-methoxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370643

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide (CID 103534168) is 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCC(OC)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide?
The InChIKey is PNRWTNDEICXJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-16-6-2-3-15(4-6)5-7(8(13)14)9(10,11)12/h6-7H,2-5H2,1H3,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide has a molecular weight of 239.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103534168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).