2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid

C16H14F3NO2S — CID 69108342

IUPAC2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
SMILESNc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSCC(=O)O
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14(20)12(7-11)8-23-9-15(21)22/h1-7H,8-9,20H2,(H,21,22)
InChIKeyPHSZLXQEIPUBIM-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.27
Rot. Bonds5

About 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid

2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 69108342) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
PubChem CID69108342
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
SMILESNc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSCC(=O)O
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14(20)12(7-11)8-23-9-15(21)22/h1-7H,8-9,20H2,(H,21,22)
InChIKeyPHSZLXQEIPUBIM-UHFFFAOYSA-N
XLogP4.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.27
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-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid (CID 69108342) is 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid is Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSCC(=O)O.
What is the InChIKey of 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is PHSZLXQEIPUBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14(20)12(7-11)8-23-9-15(21)22/h1-7H,8-9,20H2,(H,21,22).
What are the key properties of 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 341.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 69108342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).