(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine

C12H22FNO — CID 177009945

IUPAC(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
SMILESCC(C)OC[C@]1(C)CN(C)CC/C1=C\F
InChIInChI=1S/C12H22FNO/c1-10(2)15-9-12(3)8-14(4)6-5-11(12)7-13/h7,10H,5-6,8-9H2,1-4H3/b11-7+/t12-/m0/s1
InChIKeySMCZJEXPTLYLMT-VNKGSWCUSA-N
MW215.31 g/mol
LogP2.61
Rot. Bonds3

About (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine

(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine (PubChem CID 177009945) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine.

Molecular Properties

Compound Name(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
PubChem CID177009945
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
SMILESCC(C)OC[C@]1(C)CN(C)CC/C1=C\F
InChIInChI=1S/C12H22FNO/c1-10(2)15-9-12(3)8-14(4)6-5-11(12)7-13/h7,10H,5-6,8-9H2,1-4H3/b11-7+/t12-/m0/s1
InChIKeySMCZJEXPTLYLMT-VNKGSWCUSA-N
XLogP2.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 52.61
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
[(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
4-(Fluoromethylidene)-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]piperidine
CID 176712282

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
The IUPAC name of (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine (CID 177009945) is (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine.
What is the SMILES notation for (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
The canonical SMILES for (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine is CC(C)OC[C@]1(C)CN(C)CC/C1=C\F.
What is the InChIKey of (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
The InChIKey is SMCZJEXPTLYLMT-VNKGSWCUSA-N. The full InChI is InChI=1S/C12H22FNO/c1-10(2)15-9-12(3)8-14(4)6-5-11(12)7-13/h7,10H,5-6,8-9H2,1-4H3/b11-7+/t12-/m0/s1.
What are the key properties of (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine has a molecular weight of 215.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine is sourced from PubChem (CID 177009945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).