(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

C13H18F2N2O — CID 71014346

IUPAC(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1C[C@@H](N)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H18F2N2O/c1-18-3-2-17-7-12(13(16)8-17)9-4-10(14)6-11(15)5-9/h4-6,12-13H,2-3,7-8,16H2,1H3/t12-,13+/m0/s1
InChIKeyQREMSDXRGJWNST-QWHCGFSZSA-N
MW256.30 g/mol
LogP1.34
Rot. Bonds4

About (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (PubChem CID 71014346) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
PubChem CID71014346
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1C[C@@H](N)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H18F2N2O/c1-18-3-2-17-7-12(13(16)8-17)9-4-10(14)6-11(15)5-9/h4-6,12-13H,2-3,7-8,16H2,1H3/t12-,13+/m0/s1
InChIKeyQREMSDXRGJWNST-QWHCGFSZSA-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,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (CID 71014346) is (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is COCCN1C[C@@H](N)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The InChIKey is QREMSDXRGJWNST-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-18-3-2-17-7-12(13(16)8-17)9-4-10(14)6-11(15)5-9/h4-6,12-13H,2-3,7-8,16H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
(3S,4R)-4-(3,5-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,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71014346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).