2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid

C14H9F4NO2S — CID 50852460

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H9F4NO2S/c15-8-2-4-11(9(6-8)13(20)21)22-12-3-1-7(5-10(12)19)14(16,17)18/h1-6H,19H2,(H,20,21)
InChIKeyWIKGNNVTRGUIPF-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.28
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid (PubChem CID 50852460) has the molecular formula C14H9F4NO2S and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid
PubChem CID50852460
Molecular FormulaC14H9F4NO2S
Molecular Weight331.29 g/mol
Exact Mass331.03
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H9F4NO2S/c15-8-2-4-11(9(6-8)13(20)21)22-12-3-1-7(5-10(12)19)14(16,17)18/h1-6H,19H2,(H,20,21)
InChIKeyWIKGNNVTRGUIPF-UHFFFAOYSA-N
XLogP4.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.28
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-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid (CID 50852460) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid is Nc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid?
The InChIKey is WIKGNNVTRGUIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2S/c15-8-2-4-11(9(6-8)13(20)21)22-12-3-1-7(5-10(12)19)14(16,17)18/h1-6H,19H2,(H,20,21).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid has a molecular weight of 331.29 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 50852460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).