methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate

C14H17F2NO4S — CID 133275055

IUPACmethyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccccc2S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C14H17F2NO4S/c1-21-13(18)10-6-8-17(9-7-10)11-4-2-3-5-12(11)22(19,20)14(15)16/h2-5,10,14H,6-9H2,1H3
InChIKeyHFSNCTXFGGVIHN-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.07
Rot. Bonds4

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

methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate (PubChem CID 133275055) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
PubChem CID133275055
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Namemethyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccccc2S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C14H17F2NO4S/c1-21-13(18)10-6-8-17(9-7-10)11-4-2-3-5-12(11)22(19,20)14(15)16/h2-5,10,14H,6-9H2,1H3
InChIKeyHFSNCTXFGGVIHN-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
CID 133326717
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
CID 62663099
1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpiperidin-4-ol
CID 114680750
methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 34032036
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
CID 43455346
2-[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanol
CID 61150558
methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate
CID 114599507
3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-5-methoxy-1H-indole
CID 133298637

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate (CID 133275055) is methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccccc2S(=O)(=O)C(F)F)CC1.
What is the InChIKey of methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
The InChIKey is HFSNCTXFGGVIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-21-13(18)10-6-8-17(9-7-10)11-4-2-3-5-12(11)22(19,20)14(15)16/h2-5,10,14H,6-9H2,1H3.
What are the key properties of methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 133275055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).