(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane

C12H24FNO — CID 177009231

IUPAC(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane
SMILESC.CCN1CC/C(=C\F)[C@](C)(COC)C1
InChIInChI=1S/C11H20FNO.CH4/c1-4-13-6-5-10(7-12)11(2,8-13)9-14-3;/h7H,4-6,8-9H2,1-3H3;1H4/b10-7+;/t11-;/m0./s1
InChIKeyHLACQJRBKUBXLF-UGAQPDOXSA-N
MW217.33 g/mol
LogP2.85
Rot. Bonds3

About (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane

(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane (PubChem CID 177009231) has the molecular formula C12H24FNO and a molecular weight of 217.33 g/mol. Its IUPAC name is (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane.

Molecular Properties

Compound Name(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane
PubChem CID177009231
Molecular FormulaC12H24FNO
Molecular Weight217.33 g/mol
Exact Mass217.18
IUPAC Name(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane
SMILESC.CCN1CC/C(=C\F)[C@](C)(COC)C1
InChIInChI=1S/C11H20FNO.CH4/c1-4-13-6-5-10(7-12)11(2,8-13)9-14-3;/h7H,4-6,8-9H2,1-3H3;1H4/b10-7+;/t11-;/m0./s1
InChIKeyHLACQJRBKUBXLF-UGAQPDOXSA-N
XLogP2.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 170959093
[(4E)-3-ethyl-4-(fluoromethylidene)-1-methylpiperidin-3-yl]methanol
CID 171478959
[(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
[3-Ethyl-4-(fluoromethylidene)-1-methylpiperidin-3-yl]methanol
CID 175554839
[(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)-1-(cyclopropylmethyl)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 176377810
(4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
CID 176568100

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane?
The IUPAC name of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane (CID 177009231) is (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane.
What is the SMILES notation for (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane?
The canonical SMILES for (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane is C.CCN1CC/C(=C\F)[C@](C)(COC)C1.
What is the InChIKey of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane?
The InChIKey is HLACQJRBKUBXLF-UGAQPDOXSA-N. The full InChI is InChI=1S/C11H20FNO.CH4/c1-4-13-6-5-10(7-12)11(2,8-13)9-14-3;/h7H,4-6,8-9H2,1-3H3;1H4/b10-7+;/t11-;/m0./s1.
What are the key properties of (3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane?
(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane has a molecular weight of 217.33 g/mol, XLogP of 2.85, 3 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-(methoxymethyl)-3-methylpiperidine;methane is sourced from PubChem (CID 177009231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).