3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide

C11H19F3N2OS — CID 112737656

IUPAC3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-8(7-9(15)18)16-5-2-3-10(17,4-6-16)11(12,13)14/h8,17H,2-7H2,1H3,(H2,15,18)
InChIKeyQVMIMKHGHAXYOT-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.83
Rot. Bonds3

About 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide

3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide (PubChem CID 112737656) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
PubChem CID112737656
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-8(7-9(15)18)16-5-2-3-10(17,4-6-16)11(12,13)14/h8,17H,2-7H2,1H3,(H2,15,18)
InChIKeyQVMIMKHGHAXYOT-UHFFFAOYSA-N
XLogP1.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol
CID 107403799
1-(3-Amino-1,1,1-trifluoropropan-2-yl)-4-methylazepan-4-ol
CID 107403813
1-(3-Amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
CID 107403939
1-(4-Amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
CID 107403982
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-4-methylazepan-4-ol
CID 107403994
3,3,3-Trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide
CID 107404665
1-(4-Aminobutan-2-yl)-4-(trifluoromethyl)azepan-4-ol
CID 112737663
1-(1-Aminobutan-2-yl)-4-(trifluoromethyl)azepan-4-ol
CID 112737664
3-(4-Hydroxy-4-methylazepan-1-yl)propanethioamide
CID 107404659
5-(4-Hydroxy-4-methylazepan-1-yl)pentanethioamide
CID 107404668
3-(4-Hydroxy-4-methylazepan-1-yl)pentanethioamide
CID 107404669
3-(4-Hydroxy-4-methylazepan-1-yl)butanethioamide
CID 107404672

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide?
The IUPAC name of 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide (CID 112737656) is 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide.
What is the SMILES notation for 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide?
The canonical SMILES for 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide is CC(CC(N)=S)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide?
The InChIKey is QVMIMKHGHAXYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-8(7-9(15)18)16-5-2-3-10(17,4-6-16)11(12,13)14/h8,17H,2-7H2,1H3,(H2,15,18).
What are the key properties of 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide?
3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide is sourced from PubChem (CID 112737656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).