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

C13H24F3NS — CID 116616674

IUPACN-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESCCCNC1CCCCCC1CCSC(F)(F)F
InChIInChI=1S/C13H24F3NS/c1-2-9-17-12-7-5-3-4-6-11(12)8-10-18-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyPOWBWMIXWLSZKG-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.58
Rot. Bonds6

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

N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (PubChem CID 116616674) has the molecular formula C13H24F3NS and a molecular weight of 283.40 g/mol. Its IUPAC name is N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
PubChem CID116616674
Molecular FormulaC13H24F3NS
Molecular Weight283.40 g/mol
Exact Mass283.16
IUPAC NameN-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine
SMILESCCCNC1CCCCCC1CCSC(F)(F)F
InChIInChI=1S/C13H24F3NS/c1-2-9-17-12-7-5-3-4-6-11(12)8-10-18-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyPOWBWMIXWLSZKG-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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The IUPAC name of N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine (CID 116616674) is N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine.
What is the SMILES notation for N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The canonical SMILES for N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is CCCNC1CCCCCC1CCSC(F)(F)F.
What is the InChIKey of N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
The InChIKey is POWBWMIXWLSZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NS/c1-2-9-17-12-7-5-3-4-6-11(12)8-10-18-13(14,15)16/h11-12,17H,2-10H2,1H3.
What are the key properties of N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine?
N-propyl-2-[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 N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 116616674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).