2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid

C15H11F4NO2S — CID 4083683

IUPAC2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid
SMILESNc1cc(C(F)(F)F)ccc1Sc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C15H11F4NO2S/c16-10-3-1-8(5-14(21)22)13(7-10)23-12-4-2-9(6-11(12)20)15(17,18)19/h1-4,6-7H,5,20H2,(H,21,22)
InChIKeyFVZOSKDAEIQEEK-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.20
Rot. Bonds4

About 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid

2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid (PubChem CID 4083683) has the molecular formula C15H11F4NO2S and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid
PubChem CID4083683
Molecular FormulaC15H11F4NO2S
Molecular Weight345.32 g/mol
Exact Mass345.04
IUPAC Name2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid
SMILESNc1cc(C(F)(F)F)ccc1Sc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C15H11F4NO2S/c16-10-3-1-8(5-14(21)22)13(7-10)23-12-4-2-9(6-11(12)20)15(17,18)19/h1-4,6-7H,5,20H2,(H,21,22)
InChIKeyFVZOSKDAEIQEEK-UHFFFAOYSA-N
XLogP4.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid (CID 4083683) is 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid is Nc1cc(C(F)(F)F)ccc1Sc1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid?
The InChIKey is FVZOSKDAEIQEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2S/c16-10-3-1-8(5-14(21)22)13(7-10)23-12-4-2-9(6-11(12)20)15(17,18)19/h1-4,6-7H,5,20H2,(H,21,22).
What are the key properties of 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid?
2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid has a molecular weight of 345.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-fluorophenyl]acetic acid is sourced from PubChem (CID 4083683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).