1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine

C19H21F2NO3S — CID 133426357

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine
SMILESCCOc1ccc(C2CCCN2c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-2-25-16-9-5-14(6-10-16)18-4-3-13-22(18)15-7-11-17(12-8-15)26(23,24)19(20)21/h5-12,18-19H,2-4,13H2,1H3
InChIKeyMXVPVTLIQFSBCE-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine

1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine (PubChem CID 133426357) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine
PubChem CID133426357
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine
SMILESCCOc1ccc(C2CCCN2c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-2-25-16-9-5-14(6-10-16)18-4-3-13-22(18)15-7-11-17(12-8-15)26(23,24)19(20)21/h5-12,18-19H,2-4,13H2,1H3
InChIKeyMXVPVTLIQFSBCE-UHFFFAOYSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.42
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]-2-(4-ethoxyphenyl)pyrrolidine?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine (CID 133426357) is 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine is CCOc1ccc(C2CCCN2c2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine?
The InChIKey is MXVPVTLIQFSBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-2-25-16-9-5-14(6-10-16)18-4-3-13-22(18)15-7-11-17(12-8-15)26(23,24)19(20)21/h5-12,18-19H,2-4,13H2,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine?
1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine has a molecular weight of 381.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]-2-(4-ethoxyphenyl)pyrrolidine is sourced from PubChem (CID 133426357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).