1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid

C11H20F3NO5S — CID 138688262

IUPAC1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(O)C1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO3S.C2HF3O2/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7;3-2(4,5)1(6)7/h7-9,11H,2-6,10H2,1H3;(H,6,7)
InChIKeyAYVFLNFSZYGFMJ-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.54
Rot. Bonds3

About 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid

1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid (PubChem CID 138688262) has the molecular formula C11H20F3NO5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid
PubChem CID138688262
Molecular FormulaC11H20F3NO5S
Molecular Weight335.34 g/mol
Exact Mass335.10
IUPAC Name1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(O)C1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO3S.C2HF3O2/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7;3-2(4,5)1(6)7/h7-9,11H,2-6,10H2,1H3;(H,6,7)
InChIKeyAYVFLNFSZYGFMJ-UHFFFAOYSA-N
XLogP0.54
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid (CID 138688262) is 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid is CS(=O)(=O)CC(O)C1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid?
The InChIKey is AYVFLNFSZYGFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.C2HF3O2/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7;3-2(4,5)1(6)7/h7-9,11H,2-6,10H2,1H3;(H,6,7).
What are the key properties of 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid?
1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid has a molecular weight of 335.34 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-2-methylsulfonylethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138688262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).