4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine

C13H24F3NS — CID 106427235

IUPAC4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESCCCC1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NS/c1-2-4-11-5-3-6-12(8-7-11)17-9-10-18-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyMBRQOBVYVVZCLI-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.58
Rot. Bonds6

About 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine

4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (PubChem CID 106427235) has the molecular formula C13H24F3NS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
PubChem CID106427235
Molecular FormulaC13H24F3NS
Molecular Weight283.40 g/mol
Exact Mass283.16
IUPAC Name4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESCCCC1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NS/c1-2-4-11-5-3-6-12(8-7-11)17-9-10-18-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyMBRQOBVYVVZCLI-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (CID 106427235) is 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is CCCC1CCCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The InChIKey is MBRQOBVYVVZCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NS/c1-2-4-11-5-3-6-12(8-7-11)17-9-10-18-13(14,15)16/h11-12,17H,2-10H2,1H3.
What are the key properties of 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine has a molecular weight of 283.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 106427235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).