6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid

C9H16F3NO2S — CID 116628344

IUPAC6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid
SMILESNCCCCC(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)16-6-4-7(8(14)15)3-1-2-5-13/h7H,1-6,13H2,(H,14,15)
InChIKeyVQXJYHOMNMBJMI-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.46
Rot. Bonds8

About 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid

6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid (PubChem CID 116628344) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid
PubChem CID116628344
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid
SMILESNCCCCC(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)16-6-4-7(8(14)15)3-1-2-5-13/h7H,1-6,13H2,(H,14,15)
InChIKeyVQXJYHOMNMBJMI-UHFFFAOYSA-N
XLogP2.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.46
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

6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
CID 66563347
6-amino-2-ethylhexanoic acid;azane
CID 88821488
2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid
CID 114497718
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
6-amino-2-[3-(2-methoxyethoxy)propyl]hexanoic acid
CID 103416672
7,7,7-trifluoro-2-propylheptanoic acid
CID 15512433
2-(7-aminoheptyl)propanedioic acid
CID 90276909
2-(11-aminoundecyl)propanedioic acid
CID 87187189
6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid
CID 107902609
2-(4-aminobutyl)hex-4-ynoic acid
CID 104681385

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid?
The IUPAC name of 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid (CID 116628344) is 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid is NCCCCC(CCSC(F)(F)F)C(=O)O.
What is the InChIKey of 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid?
The InChIKey is VQXJYHOMNMBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)16-6-4-7(8(14)15)3-1-2-5-13/h7H,1-6,13H2,(H,14,15).
What are the key properties of 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid?
6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid has a molecular weight of 259.29 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid is sourced from PubChem (CID 116628344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).