(3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine

C8H15F2NO — CID 139364409

IUPAC(3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine
SMILESCCO[C@H]1CN(C)C[C@@H]1C(F)F
InChIInChI=1S/C8H15F2NO/c1-3-12-7-5-11(2)4-6(7)8(9)10/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyZQSKQPBLABLYRB-BQBZGAKWSA-N
MW179.21 g/mol
LogP1.22
Rot. Bonds3

About (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine

(3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine (PubChem CID 139364409) has the molecular formula C8H15F2NO and a molecular weight of 179.21 g/mol. Its IUPAC name is (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine
PubChem CID139364409
Molecular FormulaC8H15F2NO
Molecular Weight179.21 g/mol
Exact Mass179.11
IUPAC Name(3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine
SMILESCCO[C@H]1CN(C)C[C@@H]1C(F)F
InChIInChI=1S/C8H15F2NO/c1-3-12-7-5-11(2)4-6(7)8(9)10/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyZQSKQPBLABLYRB-BQBZGAKWSA-N
XLogP1.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine?
The IUPAC name of (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine (CID 139364409) is (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine is CCO[C@H]1CN(C)C[C@@H]1C(F)F.
What is the InChIKey of (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine?
The InChIKey is ZQSKQPBLABLYRB-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15F2NO/c1-3-12-7-5-11(2)4-6(7)8(9)10/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine?
(3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine has a molecular weight of 179.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(difluoromethyl)-4-ethoxy-1-methylpyrrolidine is sourced from PubChem (CID 139364409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).