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

C10H18F3NO4S — CID 71062055

IUPAC4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17NO2S.C2HF3O2/c1-12(10,11)6-7-2-4-8(9)5-3-7;3-2(4,5)1(6)7/h7-8H,2-6,9H2,1H3;(H,6,7)
InChIKeyIRVMLBFZTLWHOS-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.18
Rot. Bonds2

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

4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 71062055) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID71062055
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17NO2S.C2HF3O2/c1-12(10,11)6-7-2-4-8(9)5-3-7;3-2(4,5)1(6)7/h7-8H,2-6,9H2,1H3;(H,6,7)
InChIKeyIRVMLBFZTLWHOS-UHFFFAOYSA-N
XLogP1.18
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 71062055) is 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)CC1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IRVMLBFZTLWHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.C2HF3O2/c1-12(10,11)6-7-2-4-8(9)5-3-7;3-2(4,5)1(6)7/h7-8H,2-6,9H2,1H3;(H,6,7).
What are the key properties of 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 305.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71062055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).