N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide

C10H17F3N2OS — CID 113225960

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide
SMILESO=C(NCCSC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)17-8-5-14-9(16)15-6-3-1-2-4-7-15/h1-8H2,(H,14,16)
InChIKeyZJHYPXZDXNSCJF-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.83
Rot. Bonds3

About N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide

N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide (PubChem CID 113225960) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide
PubChem CID113225960
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide
SMILESO=C(NCCSC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)17-8-5-14-9(16)15-6-3-1-2-4-7-15/h1-8H2,(H,14,16)
InChIKeyZJHYPXZDXNSCJF-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide
CID 99773480
(3R)-3-(hydroxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99773486
N-(2-fluoroethyl)piperidine-1-carboxamide
CID 126973652
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 106431600
N-[(piperidine-1-carbonylamino)methyl]piperidine-1-carboxamide
CID 59031008
N-(3-oxo-3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 115583806
N-(3-hydroxypropyl)piperidine-1-carboxamide
CID 112725647
N-(2-acetamidoethyl)piperidine-1-carboxamide
CID 115575266
N-(2-cyclopropylethyl)pyrrolidine-1-carboxamide
CID 54293585
N-(2,2,3,3-tetrafluoropropyl)azepane-1-carboxamide
CID 106291080
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide (CID 113225960) is N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide is O=C(NCCSC(F)(F)F)N1CCCCCC1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide?
The InChIKey is ZJHYPXZDXNSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c11-10(12,13)17-8-5-14-9(16)15-6-3-1-2-4-7-15/h1-8H2,(H,14,16).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide?
N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide has a molecular weight of 270.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 113225960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).