1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

C12H21F4NO3S — CID 103474877

IUPAC1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCS(=O)(=O)C1CCCC(C(N)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C12H21F4NO3S/c1-21(18,19)9-4-2-3-8(5-9)10(17)6-20-7-12(15,16)11(13)14/h8-11H,2-7,17H2,1H3
InChIKeyFKTIVOACYDBKRO-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.83
Rot. Bonds7

About 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (PubChem CID 103474877) has the molecular formula C12H21F4NO3S and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
PubChem CID103474877
Molecular FormulaC12H21F4NO3S
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCS(=O)(=O)C1CCCC(C(N)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C12H21F4NO3S/c1-21(18,19)9-4-2-3-8(5-9)10(17)6-20-7-12(15,16)11(13)14/h8-11H,2-7,17H2,1H3
InChIKeyFKTIVOACYDBKRO-UHFFFAOYSA-N
XLogP1.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (CID 103474877) is 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is CS(=O)(=O)C1CCCC(C(N)COCC(F)(F)C(F)F)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The InChIKey is FKTIVOACYDBKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F4NO3S/c1-21(18,19)9-4-2-3-8(5-9)10(17)6-20-7-12(15,16)11(13)14/h8-11H,2-7,17H2,1H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine has a molecular weight of 335.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is sourced from PubChem (CID 103474877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).