1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine

C17H26FNOS — CID 68787857

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)N1CCCC1CF
InChIInChI=1S/C17H26FNOS/c1-12-9-14(17(3,4)5)10-13(2)16(12)21(20)19-8-6-7-15(19)11-18/h9-10,15H,6-8,11H2,1-5H3
InChIKeyNCLIAQSAEIFJKS-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.06
Rot. Bonds3

About 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine

1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine (PubChem CID 68787857) has the molecular formula C17H26FNOS and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine
PubChem CID68787857
Molecular FormulaC17H26FNOS
Molecular Weight311.47 g/mol
Exact Mass311.17
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)N1CCCC1CF
InChIInChI=1S/C17H26FNOS/c1-12-9-14(17(3,4)5)10-13(2)16(12)21(20)19-8-6-7-15(19)11-18/h9-10,15H,6-8,11H2,1-5H3
InChIKeyNCLIAQSAEIFJKS-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine (CID 68787857) is 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine is Cc1cc(C(C)(C)C)cc(C)c1S(=O)N1CCCC1CF.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine?
The InChIKey is NCLIAQSAEIFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNOS/c1-12-9-14(17(3,4)5)10-13(2)16(12)21(20)19-8-6-7-15(19)11-18/h9-10,15H,6-8,11H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine?
1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine has a molecular weight of 311.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 68787857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).