(4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate

C9H14F3NO4S — CID 87232985

IUPAC(4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate
SMILESNC1CCC(CS(=O)(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)8(14)17-18(15,16)5-6-1-3-7(13)4-2-6/h6-7H,1-5,13H2
InChIKeyNUEUZFDAJFJGCC-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.94
Rot. Bonds3

About (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate

(4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 87232985) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate
PubChem CID87232985
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name(4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate
SMILESNC1CCC(CS(=O)(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)8(14)17-18(15,16)5-6-1-3-7(13)4-2-6/h6-7H,1-5,13H2
InChIKeyNUEUZFDAJFJGCC-UHFFFAOYSA-N
XLogP0.94
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate (CID 87232985) is (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate is NC1CCC(CS(=O)(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is NUEUZFDAJFJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)8(14)17-18(15,16)5-6-1-3-7(13)4-2-6/h6-7H,1-5,13H2.
What are the key properties of (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate?
(4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 289.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)methylsulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87232985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).