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

C10H19F3N2O — CID 129495467

IUPAC2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
SMILESCCOC[C@@H]1CN(CCN)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-2-16-7-8-5-15(4-3-14)6-9(8)10(11,12)13/h8-9H,2-7,14H2,1H3/t8-,9+/m0/s1
InChIKeyBEHBLPCGCMVSIZ-DTWKUNHWSA-N
MW240.27 g/mol
LogP1.09
Rot. Bonds5

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

2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine (PubChem CID 129495467) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
PubChem CID129495467
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
SMILESCCOC[C@@H]1CN(CCN)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-2-16-7-8-5-15(4-3-14)6-9(8)10(11,12)13/h8-9H,2-7,14H2,1H3/t8-,9+/m0/s1
InChIKeyBEHBLPCGCMVSIZ-DTWKUNHWSA-N
XLogP1.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
The IUPAC name of 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine (CID 129495467) is 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
The canonical SMILES for 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine is CCOC[C@@H]1CN(CCN)C[C@H]1C(F)(F)F.
What is the InChIKey of 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
The InChIKey is BEHBLPCGCMVSIZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-2-16-7-8-5-15(4-3-14)6-9(8)10(11,12)13/h8-9H,2-7,14H2,1H3/t8-,9+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine?
2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine has a molecular weight of 240.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(ethoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 129495467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).