4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine

C8H15ClF3NS — CID 116618175

IUPAC4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
SMILESCC(Cl)CC(C)NCCSC(F)(F)F
InChIInChI=1S/C8H15ClF3NS/c1-6(9)5-7(2)13-3-4-14-8(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyVRUWPTCAHYESJT-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.23
Rot. Bonds6

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

4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine (PubChem CID 116618175) has the molecular formula C8H15ClF3NS and a molecular weight of 249.73 g/mol. Its IUPAC name is 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
PubChem CID116618175
Molecular FormulaC8H15ClF3NS
Molecular Weight249.73 g/mol
Exact Mass249.06
IUPAC Name4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
SMILESCC(Cl)CC(C)NCCSC(F)(F)F
InChIInChI=1S/C8H15ClF3NS/c1-6(9)5-7(2)13-3-4-14-8(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyVRUWPTCAHYESJT-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
The IUPAC name of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine (CID 116618175) is 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine.
What is the SMILES notation for 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
The canonical SMILES for 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine is CC(Cl)CC(C)NCCSC(F)(F)F.
What is the InChIKey of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
The InChIKey is VRUWPTCAHYESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3NS/c1-6(9)5-7(2)13-3-4-14-8(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine?
4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine has a molecular weight of 249.73 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine is sourced from PubChem (CID 116618175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).