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

C10H17F3N2OS — CID 104954709

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCCCCN1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)17-7-6-15-9(16)8-4-2-1-3-5-14-8/h8,14H,1-7H2,(H,15,16)
InChIKeyMHWQVTQYVBJWKF-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.89
Rot. Bonds4

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

N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide (PubChem CID 104954709) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide
PubChem CID104954709
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCCCCN1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)17-7-6-15-9(16)8-4-2-1-3-5-14-8/h8,14H,1-7H2,(H,15,16)
InChIKeyMHWQVTQYVBJWKF-UHFFFAOYSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide (CID 104954709) is N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide is O=C(NCCSC(F)(F)F)C1CCCCCN1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide?
The InChIKey is MHWQVTQYVBJWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c11-10(12,13)17-7-6-15-9(16)8-4-2-1-3-5-14-8/h8,14H,1-7H2,(H,15,16).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide?
N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide has a molecular weight of 270.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]azepane-2-carboxamide is sourced from PubChem (CID 104954709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).