(3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

C13H18F2N2O — CID 71041194

IUPAC(3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1CC(c2ccc(F)cc2F)[C@H](N)C1
InChIInChI=1S/C13H18F2N2O/c1-18-5-4-17-7-11(13(16)8-17)10-3-2-9(14)6-12(10)15/h2-3,6,11,13H,4-5,7-8,16H2,1H3/t11?,13-/m1/s1
InChIKeyIWHCPACXLAXGOM-GLGOKHISSA-N
MW256.30 g/mol
LogP1.34
Rot. Bonds4

About (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

(3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (PubChem CID 71041194) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
PubChem CID71041194
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1CC(c2ccc(F)cc2F)[C@H](N)C1
InChIInChI=1S/C13H18F2N2O/c1-18-5-4-17-7-11(13(16)8-17)10-3-2-9(14)6-12(10)15/h2-3,6,11,13H,4-5,7-8,16H2,1H3/t11?,13-/m1/s1
InChIKeyIWHCPACXLAXGOM-GLGOKHISSA-N
XLogP1.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (CID 71041194) is (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is COCCN1CC(c2ccc(F)cc2F)[C@H](N)C1.
What is the InChIKey of (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The InChIKey is IWHCPACXLAXGOM-GLGOKHISSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-18-5-4-17-7-11(13(16)8-17)10-3-2-9(14)6-12(10)15/h2-3,6,11,13H,4-5,7-8,16H2,1H3/t11?,13-/m1/s1.
What are the key properties of (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
(3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine has a molecular weight of 256.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71041194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).