(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine

C13H18F2N2O — CID 71014462

IUPAC(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine
SMILESCOC(C[C@@H]1CNC[C@H]1N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-18-13(5-9-6-17-7-12(9)16)8-2-3-10(14)11(15)4-8/h2-4,9,12-13,17H,5-7,16H2,1H3/t9-,12-,13?/m1/s1
InChIKeyLXJLUWIWRXOIQN-PDFXSYEUSA-N
MW256.30 g/mol
LogP1.59
Rot. Bonds4

About (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine

(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine (PubChem CID 71014462) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine
PubChem CID71014462
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine
SMILESCOC(C[C@@H]1CNC[C@H]1N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-18-13(5-9-6-17-7-12(9)16)8-2-3-10(14)11(15)4-8/h2-4,9,12-13,17H,5-7,16H2,1H3/t9-,12-,13?/m1/s1
InChIKeyLXJLUWIWRXOIQN-PDFXSYEUSA-N
XLogP1.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
CID 10476905
(R)-1-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-ylmethyl}-2-methyl-propylamine
CID 44267871
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-6-(trifluoromethyl)oxan-3-amine
CID 156014546
(2R,3S,4S)-4-amino-2-[10-[1-(4-fluorophenyl)ethoxy]decyl]pyrrolidin-3-ol
CID 155664438
(2R,3S,4S)-4-amino-2-[10-[(4-fluorophenyl)methoxy]decyl]pyrrolidin-3-ol
CID 162657131
1-[3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
CID 54328714
N-[(2-phenyloxolan-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 71855461
[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methanamine
CID 10569595
4-[(4-Fluorophenyl)-methoxymethyl]piperidine
CID 10585185
3-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-1-propylpiperazine
CID 19844654
(2S)-2-[(3-fluorophenyl)methoxymethyl]pyrrolidine
CID 35753994
3-[(2-Fluorophenyl)methoxymethyl]-8-azabicyclo[3.2.1]octane
CID 57927675

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine (CID 71014462) is (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine is COC(C[C@@H]1CNC[C@H]1N)c1ccc(F)c(F)c1.
What is the InChIKey of (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine?
The InChIKey is LXJLUWIWRXOIQN-PDFXSYEUSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-18-13(5-9-6-17-7-12(9)16)8-2-3-10(14)11(15)4-8/h2-4,9,12-13,17H,5-7,16H2,1H3/t9-,12-,13?/m1/s1.
What are the key properties of (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine?
(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine has a molecular weight of 256.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-amine is sourced from PubChem (CID 71014462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).