(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine

C6H11F3N2 — CID 59704488

IUPAC(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine
SMILES[CH2-][NH+]1C[C@@H](N)[C@H](C(F)(F)F)C1
InChIInChI=1S/C6H11F3N2/c1-11-2-4(5(10)3-11)6(7,8)9/h4-5,11H,1-3,10H2/t4-,5-/m1/s1
InChIKeyPWNGLAKYWVQCNZ-RFZPGFLSSA-N
MW168.16 g/mol
LogP-0.82
Rot. Bonds

About (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine

(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine (PubChem CID 59704488) has the molecular formula C6H11F3N2 and a molecular weight of 168.16 g/mol. Its IUPAC name is (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine
PubChem CID59704488
Molecular FormulaC6H11F3N2
Molecular Weight168.16 g/mol
Exact Mass168.09
IUPAC Name(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine
SMILES[CH2-][NH+]1C[C@@H](N)[C@H](C(F)(F)F)C1
InChIInChI=1S/C6H11F3N2/c1-11-2-4(5(10)3-11)6(7,8)9/h4-5,11H,1-3,10H2/t4-,5-/m1/s1
InChIKeyPWNGLAKYWVQCNZ-RFZPGFLSSA-N
XLogP-0.82
TPSA30.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine?
The IUPAC name of (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine (CID 59704488) is (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine.
What is the SMILES notation for (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine?
The canonical SMILES for (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine is [CH2-][NH+]1C[C@@H](N)[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine?
The InChIKey is PWNGLAKYWVQCNZ-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H11F3N2/c1-11-2-4(5(10)3-11)6(7,8)9/h4-5,11H,1-3,10H2/t4-,5-/m1/s1.
What are the key properties of (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine?
(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine has a molecular weight of 168.16 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-amine is sourced from PubChem (CID 59704488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).