2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate

C10H18F3NO3S — CID 71500531

IUPAC2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO3S/c1-18(15,16)17-7-4-9-2-5-14(6-3-9)8-10(11,12)13/h9H,2-8H2,1H3
InChIKeyWDBBLNLHEABYOE-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate

2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 71500531) has the molecular formula C10H18F3NO3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID71500531
Molecular FormulaC10H18F3NO3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC Name2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO3S/c1-18(15,16)17-7-4-9-2-5-14(6-3-9)8-10(11,12)13/h9H,2-8H2,1H3
InChIKeyWDBBLNLHEABYOE-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclopent-3-en-1-ylethyl methanesulfonate
CID 87110896
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]ethanamine
CID 62593089
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
ethane;4-methyl-1-(2,2,2-trifluoroethyl)piperidine
CID 142345486
N-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethanesulfonamide
CID 102676142
2-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592050
(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid
CID 165389159
4-tert-butyl-1-(2,2,2-trifluoroethyl)piperidine
CID 59416758
4-methylsulfanyl-1-(2,2,2-trifluoroethyl)piperidine
CID 146488819
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
CID 87320907

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate (CID 71500531) is 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is WDBBLNLHEABYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3S/c1-18(15,16)17-7-4-9-2-5-14(6-3-9)8-10(11,12)13/h9H,2-8H2,1H3.
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate?
2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 289.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 71500531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).