2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid

C10H18F3NO4S — CID 141321220

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid
SMILESO=C(O)CNCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c11-10(12,13)4-3-7-19(17,18)6-2-1-5-14-8-9(15)16/h14H,1-8H2,(H,15,16)
InChIKeyMXIYHQJUAUMKMU-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.20
Rot. Bonds10

About 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid

2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid (PubChem CID 141321220) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid
PubChem CID141321220
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid
SMILESO=C(O)CNCCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c11-10(12,13)4-3-7-19(17,18)6-2-1-5-14-8-9(15)16/h14H,1-8H2,(H,15,16)
InChIKeyMXIYHQJUAUMKMU-UHFFFAOYSA-N
XLogP1.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid (CID 141321220) is 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid is O=C(O)CNCCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid?
The InChIKey is MXIYHQJUAUMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c11-10(12,13)4-3-7-19(17,18)6-2-1-5-14-8-9(15)16/h14H,1-8H2,(H,15,16).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid?
2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid has a molecular weight of 305.32 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]acetic acid is sourced from PubChem (CID 141321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).