2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine

C8H15ClF3NS — CID 116618192

IUPAC2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
SMILESCCCC(Cl)CNCCSC(F)(F)F
InChIInChI=1S/C8H15ClF3NS/c1-2-3-7(9)6-13-4-5-14-8(10,11)12/h7,13H,2-6H2,1H3
InChIKeyBYWLJNFLVDTQAI-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.24
Rot. Bonds7

About 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine

2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine (PubChem CID 116618192) has the molecular formula C8H15ClF3NS and a molecular weight of 249.73 g/mol. Its IUPAC name is 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
PubChem CID116618192
Molecular FormulaC8H15ClF3NS
Molecular Weight249.73 g/mol
Exact Mass249.06
IUPAC Name2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
SMILESCCCC(Cl)CNCCSC(F)(F)F
InChIInChI=1S/C8H15ClF3NS/c1-2-3-7(9)6-13-4-5-14-8(10,11)12/h7,13H,2-6H2,1H3
InChIKeyBYWLJNFLVDTQAI-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.24
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 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The IUPAC name of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine (CID 116618192) is 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine.
What is the SMILES notation for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The canonical SMILES for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine is CCCC(Cl)CNCCSC(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The InChIKey is BYWLJNFLVDTQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3NS/c1-2-3-7(9)6-13-4-5-14-8(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine has a molecular weight of 249.73 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine is sourced from PubChem (CID 116618192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).