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

C11H12F3NO2S — CID 22620733

IUPAC2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(C(F)(F)F)ccc1N)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-6(10(16)17)18-5-7-4-8(11(12,13)14)2-3-9(7)15/h2-4,6H,5,15H2,1H3,(H,16,17)
InChIKeyBMJCJAGHQOEWMO-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.99
Rot. Bonds4

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

2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 22620733) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID22620733
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(C(F)(F)F)ccc1N)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-6(10(16)17)18-5-7-4-8(11(12,13)14)2-3-9(7)15/h2-4,6H,5,15H2,1H3,(H,16,17)
InChIKeyBMJCJAGHQOEWMO-UHFFFAOYSA-N
XLogP2.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 2,4-dimethyl-, acetate (1:1)
CID 101797
2-[(4-Aminophenyl)methylsulfanyl]acetic acid
CID 44384889
2-[(Methylthio)methyl]-4-(trifluoromethyl)benzenamine
CID 9813253
Benzenamine, 2-[(methylsulfinyl)methyl]-4-(trifluoromethyl)-
CID 9964708
Methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate
CID 22620698
2-[[2-Amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 22620708
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid
CID 22620723
7-(Trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
CID 22620729
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 22620735
N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid
CID 23570243
(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
CID 56987354
(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 57213127

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (CID 22620733) is 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is CC(SCc1cc(C(F)(F)F)ccc1N)C(=O)O.
What is the InChIKey of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is BMJCJAGHQOEWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-6(10(16)17)18-5-7-4-8(11(12,13)14)2-3-9(7)15/h2-4,6H,5,15H2,1H3,(H,16,17).
What are the key properties of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 22620733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).