3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine

C12H22FN3 — CID 146431891

IUPAC3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine
SMILESC=CC1=C(N(C)C(C)(F)CCN)NCCC1
InChIInChI=1S/C12H22FN3/c1-4-10-6-5-9-15-11(10)16(3)12(2,13)7-8-14/h4,15H,1,5-9,14H2,2-3H3
InChIKeySWPLLODTVSUSRQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.73
Rot. Bonds5

About 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine

3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine (PubChem CID 146431891) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine
PubChem CID146431891
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine
SMILESC=CC1=C(N(C)C(C)(F)CCN)NCCC1
InChIInChI=1S/C12H22FN3/c1-4-10-6-5-9-15-11(10)16(3)12(2,13)7-8-14/h4,15H,1,5-9,14H2,2-3H3
InChIKeySWPLLODTVSUSRQ-UHFFFAOYSA-N
XLogP1.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-N-methyl-1,2,3,4-tetrahydropyridin-6-amine
CID 134461848
5-ethenyl-N,N-dimethyl-1,2,3,4-tetrahydropyridin-6-amine
CID 134510719
2-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-2-N-methylpropane-1,2-diamine
CID 139297631
3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-N-methylbutane-1,3-diamine
CID 146433049
5-ethenyl-N-ethyl-N-methyl-1,2,3,4-tetrahydropyridin-6-amine
CID 156509029

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine (CID 146431891) is 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine is C=CC1=C(N(C)C(C)(F)CCN)NCCC1.
What is the InChIKey of 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine?
The InChIKey is SWPLLODTVSUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-4-10-6-5-9-15-11(10)16(3)12(2,13)7-8-14/h4,15H,1,5-9,14H2,2-3H3.
What are the key properties of 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine?
3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine has a molecular weight of 227.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-3-fluoro-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 146431891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).