1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde

C13H15F2NO3S — CID 62663099

IUPAC1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccccc2S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C13H15F2NO3S/c14-13(15)20(18,19)12-4-2-1-3-11(12)16-7-5-10(9-17)6-8-16/h1-4,9-10,13H,5-8H2
InChIKeyPPXWEDKYCAKIHV-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.10
Rot. Bonds4

About 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde

1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde (PubChem CID 62663099) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
PubChem CID62663099
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccccc2S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C13H15F2NO3S/c14-13(15)20(18,19)12-4-2-1-3-11(12)16-7-5-10(9-17)6-8-16/h1-4,9-10,13H,5-8H2
InChIKeyPPXWEDKYCAKIHV-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
CID 133275055
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine
CID 133448736
1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpiperidin-4-ol
CID 114680750
1-(2-chlorophenyl)piperidine-4-carbaldehyde
CID 143235350
1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane
CID 43455340
2-[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanol
CID 61150558
1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
CID 80676654
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
CID 43455346
1-[2-(difluoromethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 103577764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde (CID 62663099) is 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccccc2S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde?
The InChIKey is PPXWEDKYCAKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c14-13(15)20(18,19)12-4-2-1-3-11(12)16-7-5-10(9-17)6-8-16/h1-4,9-10,13H,5-8H2.
What are the key properties of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde?
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde has a molecular weight of 303.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).