[1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate

C20H22FNO3S — CID 87611646

IUPAC[1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(Cc1ccccc1)C1CNCC=C1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-26(23,24)25-20(13-15-5-3-2-4-6-15)19-14-22-12-11-18(19)16-7-9-17(21)10-8-16/h2-11,19-20,22H,12-14H2,1H3
InChIKeyNBVYZEZWBNOVOP-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.02
Rot. Bonds6

About [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate

[1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate (PubChem CID 87611646) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate
PubChem CID87611646
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(Cc1ccccc1)C1CNCC=C1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-26(23,24)25-20(13-15-5-3-2-4-6-15)19-14-22-12-11-18(19)16-7-9-17(21)10-8-16/h2-11,19-20,22H,12-14H2,1H3
InChIKeyNBVYZEZWBNOVOP-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate?
The IUPAC name of [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate (CID 87611646) is [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate.
What is the SMILES notation for [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate?
The canonical SMILES for [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate is CS(=O)(=O)OC(Cc1ccccc1)C1CNCC=C1c1ccc(F)cc1.
What is the InChIKey of [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate?
The InChIKey is NBVYZEZWBNOVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-26(23,24)25-20(13-15-5-3-2-4-6-15)19-14-22-12-11-18(19)16-7-9-17(21)10-8-16/h2-11,19-20,22H,12-14H2,1H3.
What are the key properties of [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate?
[1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate has a molecular weight of 375.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 87611646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).