1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine

C7H11F3N2 — CID 130507443

IUPAC1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C7H11F3N2/c1-5(11)12-3-2-6(4-12)7(8,9)10/h6,11H,2-4H2,1H3/b11-5+
InChIKeyNVUPFHDMHQFQGQ-VZUCSPMQSA-N
MW180.17 g/mol
LogP1.87
Rot. Bonds

About 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine

1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine (PubChem CID 130507443) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine
PubChem CID130507443
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C7H11F3N2/c1-5(11)12-3-2-6(4-12)7(8,9)10/h6,11H,2-4H2,1H3/b11-5+
InChIKeyNVUPFHDMHQFQGQ-VZUCSPMQSA-N
XLogP1.87
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine (CID 130507443) is 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine is [H]/N=C(\C)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine?
The InChIKey is NVUPFHDMHQFQGQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-5(11)12-3-2-6(4-12)7(8,9)10/h6,11H,2-4H2,1H3/b11-5+.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine?
1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine has a molecular weight of 180.17 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethanimine is sourced from PubChem (CID 130507443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).