[5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride

C13H19ClF3NO3S — CID 168673628

IUPAC[5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H19ClF3NO3S/c14-22(20,21)8-10-5-12(19)18(7-10)6-9-1-3-11(4-2-9)13(15,16)17/h9-11H,1-8H2
InChIKeyDCCWHQHQOHPNJT-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.77
Rot. Bonds4

About [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride

[5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673628) has the molecular formula C13H19ClF3NO3S and a molecular weight of 361.81 g/mol. Its IUPAC name is [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673628
Molecular FormulaC13H19ClF3NO3S
Molecular Weight361.81 g/mol
Exact Mass361.07
IUPAC Name[5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H19ClF3NO3S/c14-22(20,21)8-10-5-12(19)18(7-10)6-9-1-3-11(4-2-9)13(15,16)17/h9-11H,1-8H2
InChIKeyDCCWHQHQOHPNJT-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride (CID 168673628) is [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is DCCWHQHQOHPNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3NO3S/c14-22(20,21)8-10-5-12(19)18(7-10)6-9-1-3-11(4-2-9)13(15,16)17/h9-11H,1-8H2.
What are the key properties of [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
[5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 361.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).