1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine

C14H19F2NO3S — CID 133274305

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine
SMILESCCOC1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C14H19F2NO3S/c1-2-20-12-4-3-9-17(10-12)11-5-7-13(8-6-11)21(18,19)14(15)16/h5-8,12,14H,2-4,9-10H2,1H3
InChIKeyWEXXWGNDNFXJKW-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine

1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine (PubChem CID 133274305) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine
PubChem CID133274305
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine
SMILESCCOC1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C14H19F2NO3S/c1-2-20-12-4-3-9-17(10-12)11-5-7-13(8-6-11)21(18,19)14(15)16/h5-8,12,14H,2-4,9-10H2,1H3
InChIKeyWEXXWGNDNFXJKW-UHFFFAOYSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine (CID 133274305) is 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine is CCOC1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine?
The InChIKey is WEXXWGNDNFXJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-2-20-12-4-3-9-17(10-12)11-5-7-13(8-6-11)21(18,19)14(15)16/h5-8,12,14H,2-4,9-10H2,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine?
1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine has a molecular weight of 319.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine is sourced from PubChem (CID 133274305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).