3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine

C15H24FIN2 — CID 174331441

IUPAC3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine
SMILESC[C@H]1CCCN(CC2=CN(C)CC(C(C)(F)I)=C2)C1
InChIInChI=1S/C15H24FIN2/c1-12-5-4-6-19(8-12)10-13-7-14(15(2,16)17)11-18(3)9-13/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-,15?/m0/s1
InChIKeySEIIFFRTLAHFCK-SFVWDYPZSA-N
MW378.27 g/mol
LogP3.59
Rot. Bonds3

About 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine

3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine (PubChem CID 174331441) has the molecular formula C15H24FIN2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine.

Molecular Properties

Compound Name3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine
PubChem CID174331441
Molecular FormulaC15H24FIN2
Molecular Weight378.27 g/mol
Exact Mass378.10
IUPAC Name3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine
SMILESC[C@H]1CCCN(CC2=CN(C)CC(C(C)(F)I)=C2)C1
InChIInChI=1S/C15H24FIN2/c1-12-5-4-6-19(8-12)10-13-7-14(15(2,16)17)11-18(3)9-13/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-,15?/m0/s1
InChIKeySEIIFFRTLAHFCK-SFVWDYPZSA-N
XLogP3.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine?
The IUPAC name of 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine (CID 174331441) is 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine.
What is the SMILES notation for 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine?
The canonical SMILES for 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine is C[C@H]1CCCN(CC2=CN(C)CC(C(C)(F)I)=C2)C1.
What is the InChIKey of 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine?
The InChIKey is SEIIFFRTLAHFCK-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H24FIN2/c1-12-5-4-6-19(8-12)10-13-7-14(15(2,16)17)11-18(3)9-13/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-,15?/m0/s1.
What are the key properties of 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine?
3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine has a molecular weight of 378.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine is sourced from PubChem (CID 174331441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).