N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine

C10H20F3NS — CID 103729462

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine
SMILESCCCC(CCC)NCCSC(F)(F)F
InChIInChI=1S/C10H20F3NS/c1-3-5-9(6-4-2)14-7-8-15-10(11,12)13/h9,14H,3-8H2,1-2H3
InChIKeyDCAWVLCSDUWJLC-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.80
Rot. Bonds8

About N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine

N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine (PubChem CID 103729462) has the molecular formula C10H20F3NS and a molecular weight of 243.34 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine
PubChem CID103729462
Molecular FormulaC10H20F3NS
Molecular Weight243.34 g/mol
Exact Mass243.13
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine
SMILESCCCC(CCC)NCCSC(F)(F)F
InChIInChI=1S/C10H20F3NS/c1-3-5-9(6-4-2)14-7-8-15-10(11,12)13/h9,14H,3-8H2,1-2H3
InChIKeyDCAWVLCSDUWJLC-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.80
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 N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine (CID 103729462) is N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine is CCCC(CCC)NCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine?
The InChIKey is DCAWVLCSDUWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NS/c1-3-5-9(6-4-2)14-7-8-15-10(11,12)13/h9,14H,3-8H2,1-2H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine has a molecular weight of 243.34 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]heptan-4-amine is sourced from PubChem (CID 103729462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).