methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate

C12H20F3NO4S — CID 83048178

IUPACmethyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4S/c1-20-11(17)9-10-5-2-3-7-16(10)21(18,19)8-4-6-12(13,14)15/h10H,2-9H2,1H3
InChIKeyBWCSARZEACAXMQ-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate

methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate (PubChem CID 83048178) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate
PubChem CID83048178
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4S/c1-20-11(17)9-10-5-2-3-7-16(10)21(18,19)8-4-6-12(13,14)15/h10H,2-9H2,1H3
InChIKeyBWCSARZEACAXMQ-UHFFFAOYSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate (CID 83048178) is methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate?
The InChIKey is BWCSARZEACAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-20-11(17)9-10-5-2-3-7-16(10)21(18,19)8-4-6-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate?
methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate has a molecular weight of 331.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 83048178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).