(1S)-1-(2,2-difluoroethoxy)ethanamine

C4H9F2NO — CID 177328064

IUPAC(1S)-1-(2,2-difluoroethoxy)ethanamine
SMILESC[C@@H](N)OCC(F)F
InChIInChI=1S/C4H9F2NO/c1-3(7)8-2-4(5)6/h3-4H,2,7H2,1H3/t3-/m0/s1
InChIKeyPIJRFLPNLQVHRQ-VKHMYHEASA-N
MW125.12 g/mol
LogP0.57
Rot. Bonds3

About (1S)-1-(2,2-difluoroethoxy)ethanamine

(1S)-1-(2,2-difluoroethoxy)ethanamine (PubChem CID 177328064) has the molecular formula C4H9F2NO and a molecular weight of 125.12 g/mol. Its IUPAC name is (1S)-1-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,2-difluoroethoxy)ethanamine
PubChem CID177328064
Molecular FormulaC4H9F2NO
Molecular Weight125.12 g/mol
Exact Mass125.07
IUPAC Name(1S)-1-(2,2-difluoroethoxy)ethanamine
SMILESC[C@@H](N)OCC(F)F
InChIInChI=1S/C4H9F2NO/c1-3(7)8-2-4(5)6/h3-4H,2,7H2,1H3/t3-/m0/s1
InChIKeyPIJRFLPNLQVHRQ-VKHMYHEASA-N
XLogP0.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.12
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-1-(2,2-difluoroethoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of (1S)-1-(2,2-difluoroethoxy)ethanamine (CID 177328064) is (1S)-1-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for (1S)-1-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for (1S)-1-(2,2-difluoroethoxy)ethanamine is C[C@@H](N)OCC(F)F.
What is the InChIKey of (1S)-1-(2,2-difluoroethoxy)ethanamine?
The InChIKey is PIJRFLPNLQVHRQ-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9F2NO/c1-3(7)8-2-4(5)6/h3-4H,2,7H2,1H3/t3-/m0/s1.
What are the key properties of (1S)-1-(2,2-difluoroethoxy)ethanamine?
(1S)-1-(2,2-difluoroethoxy)ethanamine has a molecular weight of 125.12 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 177328064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).