(3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine

C7H13F3N2O — CID 129498940

IUPAC(3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine
SMILESCOC[C@@H]1CN(N)C[C@H]1C(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-13-4-5-2-12(11)3-6(5)7(8,9)10/h5-6H,2-4,11H2,1H3/t5-,6+/m0/s1
InChIKeyIVQFBJUUSXRXDL-NTSWFWBYSA-N
MW198.19 g/mol
LogP0.62
Rot. Bonds2

About (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine

(3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine (PubChem CID 129498940) has the molecular formula C7H13F3N2O and a molecular weight of 198.19 g/mol. Its IUPAC name is (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine
PubChem CID129498940
Molecular FormulaC7H13F3N2O
Molecular Weight198.19 g/mol
Exact Mass198.10
IUPAC Name(3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine
SMILESCOC[C@@H]1CN(N)C[C@H]1C(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-13-4-5-2-12(11)3-6(5)7(8,9)10/h5-6H,2-4,11H2,1H3/t5-,6+/m0/s1
InChIKeyIVQFBJUUSXRXDL-NTSWFWBYSA-N
XLogP0.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine?
The IUPAC name of (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine (CID 129498940) is (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine.
What is the SMILES notation for (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine?
The canonical SMILES for (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine is COC[C@@H]1CN(N)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine?
The InChIKey is IVQFBJUUSXRXDL-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13F3N2O/c1-13-4-5-2-12(11)3-6(5)7(8,9)10/h5-6H,2-4,11H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine?
(3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine has a molecular weight of 198.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-amine is sourced from PubChem (CID 129498940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).