4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

C11H20F3NO4S — CID 86717424

IUPAC4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO2S.C2HF3O2/c1-13(11,12)7-6-8-2-4-9(10)5-3-8;3-2(4,5)1(6)7/h8-9H,2-7,10H2,1H3;(H,6,7)
InChIKeyXQOIUBUXNBCUKQ-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.57
Rot. Bonds3

About 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 86717424) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID86717424
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Name4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO2S.C2HF3O2/c1-13(11,12)7-6-8-2-4-9(10)5-3-8;3-2(4,5)1(6)7/h8-9H,2-7,10H2,1H3;(H,6,7)
InChIKeyXQOIUBUXNBCUKQ-UHFFFAOYSA-N
XLogP1.57
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 86717424) is 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)CCC1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XQOIUBUXNBCUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S.C2HF3O2/c1-13(11,12)7-6-8-2-4-9(10)5-3-8;3-2(4,5)1(6)7/h8-9H,2-7,10H2,1H3;(H,6,7).
What are the key properties of 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 319.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86717424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).