1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid

C8H12F3NO2S — CID 116616834

IUPAC1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCCSC(F)(F)F)CCC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)15-5-4-12-7(6(13)14)2-1-3-7/h12H,1-5H2,(H,13,14)
InChIKeyKSTARZQQMDEGBK-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.84
Rot. Bonds5

About 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid

1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid (PubChem CID 116616834) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid
PubChem CID116616834
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCCSC(F)(F)F)CCC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)15-5-4-12-7(6(13)14)2-1-3-7/h12H,1-5H2,(H,13,14)
InChIKeyKSTARZQQMDEGBK-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.84
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

1-[2-(trifluoromethoxy)ethylamino]cyclobutane-1-carboxylic acid
CID 81166915
[1-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexyl]methanol
CID 116615536
1-(3-aminopropylamino)cyclooctane-1-carboxylic acid
CID 115000755
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
1-(2,2-difluoroethylamino)cyclobutane-1-carboxylic acid
CID 81166849
1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
CID 106428533
1-[2-(diethylamino)ethylamino]cyclobutane-1-carboxylic acid
CID 62389636
1-[(2-amino-2-oxoethyl)amino]cyclobutane-1-carboxylic acid
CID 81167542
1-[3-(dimethylamino)propylamino]cyclopropane-1-carboxylic acid
CID 114525928
1-(2-methoxyethylamino)cyclohexane-1-carboxylic acid
CID 61340492
1-(2-methylsulfonylethylamino)cyclopentane-1-carboxylic acid
CID 114992122

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid (CID 116616834) is 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NCCSC(F)(F)F)CCC1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid?
The InChIKey is KSTARZQQMDEGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)15-5-4-12-7(6(13)14)2-1-3-7/h12H,1-5H2,(H,13,14).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid?
1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid has a molecular weight of 243.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116616834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).