ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine

C13H26FNO — CID 177009852

IUPACethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine
SMILESCC.CC(C)OC[C@]1(C)C/C(=C/F)CN1C
InChIInChI=1S/C11H20FNO.C2H6/c1-9(2)14-8-11(3)5-10(6-12)7-13(11)4;1-2/h6,9H,5,7-8H2,1-4H3;1-2H3/b10-6-;/t11-;/m0./s1
InChIKeyVRYAIGFGVJRKNA-LFXPDMQLSA-N
MW231.35 g/mol
LogP3.39
Rot. Bonds3

About ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine

ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine (PubChem CID 177009852) has the molecular formula C13H26FNO and a molecular weight of 231.35 g/mol. Its IUPAC name is ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine.

Molecular Properties

Compound Nameethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine
PubChem CID177009852
Molecular FormulaC13H26FNO
Molecular Weight231.35 g/mol
Exact Mass231.20
IUPAC Nameethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine
SMILESCC.CC(C)OC[C@]1(C)C/C(=C/F)CN1C
InChIInChI=1S/C11H20FNO.C2H6/c1-9(2)14-8-11(3)5-10(6-12)7-13(11)4;1-2/h6,9H,5,7-8H2,1-4H3;1-2H3/b10-6-;/t11-;/m0./s1
InChIKeyVRYAIGFGVJRKNA-LFXPDMQLSA-N
XLogP3.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4E)-4-(fluoromethylidene)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 163575204
7-Fluoro-8-(propan-2-yloxymethyl)-1,2,3,5-tetrahydropyrrolizine
CID 163656567
(6E)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 163656569
2-fluoro-6-methylidene-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 163656570
4-[(E)-2-fluoroethenyl]-1-methyl-2-(propan-2-yloxymethyl)-2-propylpyrrolidine
CID 164922069
(6Z)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 164943231
(8R)-6-(2-fluoroethenylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 166974406
6-Fluoro-8-(propan-2-yloxymethyl)-1,2,3,5-tetrahydropyrrolizine
CID 166984317
(4Z)-4-(fluoromethylidene)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 166984384
(6E,8S)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 168995699
(6Z,8S)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169181275
(6Z)-2-fluoro-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169560092

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine?
The IUPAC name of ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine (CID 177009852) is ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine.
What is the SMILES notation for ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine?
The canonical SMILES for ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine is CC.CC(C)OC[C@]1(C)C/C(=C/F)CN1C.
What is the InChIKey of ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine?
The InChIKey is VRYAIGFGVJRKNA-LFXPDMQLSA-N. The full InChI is InChI=1S/C11H20FNO.C2H6/c1-9(2)14-8-11(3)5-10(6-12)7-13(11)4;1-2/h6,9H,5,7-8H2,1-4H3;1-2H3/b10-6-;/t11-;/m0./s1.
What are the key properties of ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine?
ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine has a molecular weight of 231.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,4Z)-4-(fluoromethylidene)-1,2-dimethyl-2-(propan-2-yloxymethyl)pyrrolidine is sourced from PubChem (CID 177009852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).