(3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine

C13H24FN — CID 178101491

IUPAC(3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine
SMILESC=C(C)C[C@]1(C)CN(CC)CCC1CF
InChIInChI=1S/C13H24FN/c1-5-15-7-6-12(9-14)13(4,10-15)8-11(2)3/h12H,2,5-10H2,1,3-4H3/t12?,13-/m1/s1
InChIKeyNRWDMVIOSYIRED-ZGTCLIOFSA-N
MW213.34 g/mol
LogP3.27
Rot. Bonds4

About (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine

(3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine (PubChem CID 178101491) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine.

Molecular Properties

Compound Name(3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine
PubChem CID178101491
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name(3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine
SMILESC=C(C)C[C@]1(C)CN(CC)CCC1CF
InChIInChI=1S/C13H24FN/c1-5-15-7-6-12(9-14)13(4,10-15)8-11(2)3/h12H,2,5-10H2,1,3-4H3/t12?,13-/m1/s1
InChIKeyNRWDMVIOSYIRED-ZGTCLIOFSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine
CID 135010029
1-(4-Fluorobutyl)-4-prop-1-en-2-ylpiperidine
CID 89140664
1-Ethyl-4-(1-fluoroethenyl)piperidine
CID 91012854
4-(5-Fluoro-4-methylidenehexa-1,5-dien-2-yl)-1-methylpiperidine
CID 134365582
3-Fluoro-4-methyl-1-(3-methylidenepentyl)piperidine
CID 135273853
(3R,4S)-3-fluoro-1-methyl-4-prop-1-en-2-ylpiperidine
CID 143775541
10,10-Difluoro-3-methylidene-8-propyl-8-azaspiro[4.5]decane;ethane
CID 154670349
1-(2-Ethylbutyl)-4-fluoro-4-prop-1-en-2-ylpiperidine
CID 156518936
(4E)-1,2-ditert-butyl-4-(fluoromethylidene)piperidine
CID 166970164
3-Fluoro-1-methyl-4-prop-1-en-2-ylpiperidine
CID 169633224
(5S)-6-fluoro-6-prop-1-en-2-yl-3-propyl-3-azabicyclo[3.1.1]heptane
CID 174281886
(4E)-4-(fluoromethylidene)-1,3-dimethyl-3-propan-2-ylpiperidine
CID 176568518

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine?
The IUPAC name of (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine (CID 178101491) is (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine.
What is the SMILES notation for (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine?
The canonical SMILES for (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine is C=C(C)C[C@]1(C)CN(CC)CCC1CF.
What is the InChIKey of (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine?
The InChIKey is NRWDMVIOSYIRED-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H24FN/c1-5-15-7-6-12(9-14)13(4,10-15)8-11(2)3/h12H,2,5-10H2,1,3-4H3/t12?,13-/m1/s1.
What are the key properties of (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine?
(3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine has a molecular weight of 213.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-(fluoromethyl)-3-methyl-3-(2-methylprop-2-enyl)piperidine is sourced from PubChem (CID 178101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).