2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one

C14H25F2NOS — CID 56973811

IUPAC2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
SMILESCC(C)CC(F)(F)C(=O)C(N)C(S)C1CCCCC1
InChIInChI=1S/C14H25F2NOS/c1-9(2)8-14(15,16)13(18)11(17)12(19)10-6-4-3-5-7-10/h9-12,19H,3-8,17H2,1-2H3
InChIKeyOFLBPAZRUVBXHV-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.44
Rot. Bonds6

About 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one

2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one (PubChem CID 56973811) has the molecular formula C14H25F2NOS and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one.

Molecular Properties

Compound Name2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
PubChem CID56973811
Molecular FormulaC14H25F2NOS
Molecular Weight293.42 g/mol
Exact Mass293.16
IUPAC Name2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
SMILESCC(C)CC(F)(F)C(=O)C(N)C(S)C1CCCCC1
InChIInChI=1S/C14H25F2NOS/c1-9(2)8-14(15,16)13(18)11(17)12(19)10-6-4-3-5-7-10/h9-12,19H,3-8,17H2,1-2H3
InChIKeyOFLBPAZRUVBXHV-UHFFFAOYSA-N
XLogP3.44
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one?
The IUPAC name of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one (CID 56973811) is 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one.
What is the SMILES notation for 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one?
The canonical SMILES for 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one is CC(C)CC(F)(F)C(=O)C(N)C(S)C1CCCCC1.
What is the InChIKey of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one?
The InChIKey is OFLBPAZRUVBXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NOS/c1-9(2)8-14(15,16)13(18)11(17)12(19)10-6-4-3-5-7-10/h9-12,19H,3-8,17H2,1-2H3.
What are the key properties of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one?
2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one has a molecular weight of 293.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one is sourced from PubChem (CID 56973811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).