2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid

C10H10F3NO2S — CID 43135194

IUPAC2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2S/c11-10(12,13)17-8-3-1-7(2-4-8)5-14-6-9(15)16/h1-4,14H,5-6H2,(H,15,16)
InChIKeyRRCIQSFWGFQJQD-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.47
Rot. Bonds5

About 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid

2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid (PubChem CID 43135194) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid
PubChem CID43135194
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2S/c11-10(12,13)17-8-3-1-7(2-4-8)5-14-6-9(15)16/h1-4,14H,5-6H2,(H,15,16)
InChIKeyRRCIQSFWGFQJQD-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
2-{[(4-Fluorophenyl)methyl]amino}acetic acid
CID 308230
(2-Fluoro-benzylamino)-acetic acid
CID 5005584
(3-Fluoro-benzylamino)-acetic acid
CID 16228556
Glycine, N-[[4-(trifluoromethyl)phenyl]methyl]-
CID 16658015
(3-Trifluoromethyl-benzylamino)-acetic acid
CID 13236065
2-(Benzylamino)acetic acid;2,2,2-trifluoroacetic acid
CID 17901833
(3,4-Difluorobenzyl)glycine
CID 43135213
2-[[2-(Trifluoromethyl)phenyl]methylamino]acetic acid
CID 43135225
2-[(2,5-Difluorophenyl)methylamino]acetic acid
CID 43312806
2-[(2,2,2-Trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 67286991

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid (CID 43135194) is 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid is O=C(O)CNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid?
The InChIKey is RRCIQSFWGFQJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c11-10(12,13)17-8-3-1-7(2-4-8)5-14-6-9(15)16/h1-4,14H,5-6H2,(H,15,16).
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid?
2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid has a molecular weight of 265.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetic acid is sourced from PubChem (CID 43135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).