(4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine

C13H23F2NO — CID 164922134

IUPAC(4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine
SMILESCCCC1(COCC)C/C(=C/C(F)F)CN1C
InChIInChI=1S/C13H23F2NO/c1-4-6-13(10-17-5-2)8-11(7-12(14)15)9-16(13)3/h7,12H,4-6,8-10H2,1-3H3/b11-7-
InChIKeyFGGYMDBTVWQKTB-XFFZJAGNSA-N
MW247.33 g/mol
LogP3.09
Rot. Bonds6

About (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine

(4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine (PubChem CID 164922134) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine.

Molecular Properties

Compound Name(4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine
PubChem CID164922134
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name(4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine
SMILESCCCC1(COCC)C/C(=C/C(F)F)CN1C
InChIInChI=1S/C13H23F2NO/c1-4-6-13(10-17-5-2)8-11(7-12(14)15)9-16(13)3/h7,12H,4-6,8-10H2,1-3H3/b11-7-
InChIKeyFGGYMDBTVWQKTB-XFFZJAGNSA-N
XLogP3.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-(2,2-difluoroethylidene)-8-(methoxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 164921981
(6Z)-6-(2,2-difluoroethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 164922238
[(4Z)-4-(2,2-difluoroethylidene)-1-methyl-2-propylpyrrolidin-2-yl]methanol
CID 164922426
(6Z)-6-(2,2-difluoroethylidene)-2-fluoro-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169560085
(6Z)-6-(2,2-difluoroethylidene)-2-fluoro-8-(methoxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169560298
(6Z)-2-fluoro-6-(2-fluoroethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169560302
(8S)-2-(difluoromethylidene)-8-(ethoxymethyl)-6-methylidene-1,3,5,7-tetrahydropyrrolizine
CID 171827137
(6Z,8S)-8-(methoxymethyl)-6-(2,2,2-trifluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 172279254
(2R,8S)-2-(2,2-difluoroethenyl)-6-fluoro-8-(methoxymethyl)-1,2,3,5-tetrahydropyrrolizine
CID 172279411
(2S,4E)-4-(fluoromethylidene)-2-(methoxymethyl)-1-methyl-2-propylpyrrolidine
CID 172380414
(2E,8R)-2-(1-fluoroethylidene)-6-methylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine
CID 175612606
(2E,8S)-2-(1-fluoroethylidene)-6-methylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine
CID 175612607

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine?
The IUPAC name of (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine (CID 164922134) is (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine.
What is the SMILES notation for (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine?
The canonical SMILES for (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine is CCCC1(COCC)C/C(=C/C(F)F)CN1C.
What is the InChIKey of (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine?
The InChIKey is FGGYMDBTVWQKTB-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H23F2NO/c1-4-6-13(10-17-5-2)8-11(7-12(14)15)9-16(13)3/h7,12H,4-6,8-10H2,1-3H3/b11-7-.
What are the key properties of (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine?
(4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine has a molecular weight of 247.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2,2-difluoroethylidene)-2-(ethoxymethyl)-1-methyl-2-propylpyrrolidine is sourced from PubChem (CID 164922134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).