2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid

C8H14F3NO2S — CID 116616739

IUPAC2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
SMILESCCCC(NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO2S/c1-2-3-6(7(13)14)12-4-5-15-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyOFSDYQZAZWSYGM-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.08
Rot. Bonds7

About 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid

2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid (PubChem CID 116616739) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
PubChem CID116616739
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
SMILESCCCC(NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO2S/c1-2-3-6(7(13)14)12-4-5-15-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyOFSDYQZAZWSYGM-UHFFFAOYSA-N
XLogP2.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
2-(2-propoxyethylamino)pentanoic acid
CID 106454592
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
CID 106428805
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid
CID 106305618
2-(2-azidoethylamino)pentanoic acid
CID 66191397
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid (CID 116616739) is 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid is CCCC(NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
The InChIKey is OFSDYQZAZWSYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-2-3-6(7(13)14)12-4-5-15-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid is sourced from PubChem (CID 116616739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).