(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine

C13H22FNO — CID 177009740

IUPAC(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine
SMILESC=C(C)OC[C@]1(C)CN(CC)CC/C1=C\F
InChIInChI=1S/C13H22FNO/c1-5-15-7-6-12(8-14)13(4,9-15)10-16-11(2)3/h8H,2,5-7,9-10H2,1,3-4H3/b12-8+/t13-/m0/s1
InChIKeyOEIWYFONBUBVKA-RPHSKFLZSA-N
MW227.32 g/mol
LogP3.12
Rot. Bonds4

About (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine

(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine (PubChem CID 177009740) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine.

Molecular Properties

Compound Name(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine
PubChem CID177009740
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine
SMILESC=C(C)OC[C@]1(C)CN(CC)CC/C1=C\F
InChIInChI=1S/C13H22FNO/c1-5-15-7-6-12(8-14)13(4,9-15)10-16-11(2)3/h8H,2,5-7,9-10H2,1,3-4H3/b12-8+/t13-/m0/s1
InChIKeyOEIWYFONBUBVKA-RPHSKFLZSA-N
XLogP3.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 170959093
[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 171479032
[(3S,4Z)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 171479033
[(4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 174208146
[4-(Fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 174208477
[(4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 175554849
[1-Ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 175554851
[(4Z)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 175554869
(4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
CID 176568100
(4E)-4-(fluoromethylidene)-3-(methoxymethyl)-1,3-dimethylpiperidine
CID 176568541
(3S,4E)-4-(fluoromethylidene)-3-(methoxymethyl)-1,3-dimethylpiperidine
CID 176661082
(4E)-3-(ethoxymethyl)-4-(fluoromethylidene)-1,3-dimethylpiperidine
CID 176926490

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine?
The IUPAC name of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine (CID 177009740) is (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine.
What is the SMILES notation for (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine?
The canonical SMILES for (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine is C=C(C)OC[C@]1(C)CN(CC)CC/C1=C\F.
What is the InChIKey of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine?
The InChIKey is OEIWYFONBUBVKA-RPHSKFLZSA-N. The full InChI is InChI=1S/C13H22FNO/c1-5-15-7-6-12(8-14)13(4,9-15)10-16-11(2)3/h8H,2,5-7,9-10H2,1,3-4H3/b12-8+/t13-/m0/s1.
What are the key properties of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine?
(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine has a molecular weight of 227.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine is sourced from PubChem (CID 177009740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).