(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine

C13H24FN — CID 135010029

IUPAC(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine
SMILESC=CC[C@@]1(F)CCCN(CC(C)(C)C)C1
InChIInChI=1S/C13H24FN/c1-5-7-13(14)8-6-9-15(11-13)10-12(2,3)4/h5H,1,6-11H2,2-4H3/t13-/m1/s1
InChIKeyHQPZOAINKGDRGW-CYBMUJFWSA-N
MW213.34 g/mol
LogP3.41
Rot. Bonds3

About (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine

(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine (PubChem CID 135010029) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine
PubChem CID135010029
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine
SMILESC=CC[C@@]1(F)CCCN(CC(C)(C)C)C1
InChIInChI=1S/C13H24FN/c1-5-7-13(14)8-6-9-15(11-13)10-12(2,3)4/h5H,1,6-11H2,2-4H3/t13-/m1/s1
InChIKeyHQPZOAINKGDRGW-CYBMUJFWSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.41
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

1-Ethyl-4-(1-fluoroethenyl)piperidine
CID 91012854
4-Ethenyl-1-ethyl-4-fluoropiperidine
CID 123282672
3-Fluoro-1-methyl-3-prop-2-enylpiperidine
CID 129044070
4-Ethenyl-1-(2-fluoroethyl)piperidine
CID 130723823
4-(5-Fluoro-4-methylidenehexa-1,5-dien-2-yl)-1-methylpiperidine
CID 134365582
1-[3-Fluoro-2-(1-fluoroethenyl)-2-methylpent-4-enyl]piperidine
CID 144347486
1-methyl-4-propyl-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine
CID 146582728
4-Ethenyl-4-fluoro-1-methylpiperidine
CID 154558777
3-Ethenyl-1-ethyl-3-fluoro-4-propan-2-ylpiperidine
CID 154670049
3-Ethenyl-4-ethyl-3-fluoro-1-propan-2-ylpiperidine
CID 154670446
4-fluoro-1-methyl-4-[(E)-prop-1-enyl]piperidine
CID 156519042
(3S,5R)-4-ethenyl-4-fluoro-1,3,5-trimethylpiperidine
CID 156796843

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine?
The IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine (CID 135010029) is (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine.
What is the SMILES notation for (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine?
The canonical SMILES for (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine is C=CC[C@@]1(F)CCCN(CC(C)(C)C)C1.
What is the InChIKey of (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine?
The InChIKey is HQPZOAINKGDRGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H24FN/c1-5-7-13(14)8-6-9-15(11-13)10-12(2,3)4/h5H,1,6-11H2,2-4H3/t13-/m1/s1.
What are the key properties of (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine?
(3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine has a molecular weight of 213.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethylpropyl)-3-fluoro-3-prop-2-enylpiperidine is sourced from PubChem (CID 135010029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).