2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine

C9H17F3N2O — CID 129496031

IUPAC2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
SMILESCOC[C@H]1CN(CCN)C[C@H]1C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-15-6-7-4-14(3-2-13)5-8(7)9(10,11)12/h7-8H,2-6,13H2,1H3/t7-,8-/m1/s1
InChIKeyCTFQOCXLMBUNPP-HTQZYQBOSA-N
MW226.24 g/mol
LogP0.70
Rot. Bonds4

About 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine

2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine (PubChem CID 129496031) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
PubChem CID129496031
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
SMILESCOC[C@H]1CN(CCN)C[C@H]1C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-15-6-7-4-14(3-2-13)5-8(7)9(10,11)12/h7-8H,2-6,13H2,1H3/t7-,8-/m1/s1
InChIKeyCTFQOCXLMBUNPP-HTQZYQBOSA-N
XLogP0.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
The IUPAC name of 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine (CID 129496031) is 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
The canonical SMILES for 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine is COC[C@H]1CN(CCN)C[C@H]1C(F)(F)F.
What is the InChIKey of 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
The InChIKey is CTFQOCXLMBUNPP-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-15-6-7-4-14(3-2-13)5-8(7)9(10,11)12/h7-8H,2-6,13H2,1H3/t7-,8-/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine has a molecular weight of 226.24 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 129496031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).