(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal

C15H20FNO3S — CID 59780705

IUPAC(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal
SMILESCS(=O)(=O)N1CCC([C@@H](CC=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FNO3S/c1-21(19,20)17-8-5-12(6-9-17)15(7-10-18)13-3-2-4-14(16)11-13/h2-4,10-12,15H,5-9H2,1H3/t15-/m1/s1
InChIKeyMVKCQSOPAFOAIJ-OAHLLOKOSA-N
MW313.39 g/mol
LogP2.17
Rot. Bonds5

About (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal

(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal (PubChem CID 59780705) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal
PubChem CID59780705
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal
SMILESCS(=O)(=O)N1CCC([C@@H](CC=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FNO3S/c1-21(19,20)17-8-5-12(6-9-17)15(7-10-18)13-3-2-4-14(16)11-13/h2-4,10-12,15H,5-9H2,1H3/t15-/m1/s1
InChIKeyMVKCQSOPAFOAIJ-OAHLLOKOSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620402
(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 124859555
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 34967946
1-(3-fluorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 62993250
1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine
CID 143249595
N-[1-(3-fluorophenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 115708819
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
N-[2-cyclohexyl-2-(3-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 82932645
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide
CID 59007716
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971
2-(3-fluorophenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103494730
(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperazine
CID 11699676

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal?
The IUPAC name of (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal (CID 59780705) is (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal.
What is the SMILES notation for (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal?
The canonical SMILES for (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal is CS(=O)(=O)N1CCC([C@@H](CC=O)c2cccc(F)c2)CC1.
What is the InChIKey of (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal?
The InChIKey is MVKCQSOPAFOAIJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-21(19,20)17-8-5-12(6-9-17)15(7-10-18)13-3-2-4-14(16)11-13/h2-4,10-12,15H,5-9H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal?
(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal has a molecular weight of 313.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal is sourced from PubChem (CID 59780705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).