2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid

C13H15F4NO2S — CID 102563013

IUPAC2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F4NO2S/c1-21-5-4-11(12(19)20)18-7-8-6-9(13(15,16)17)2-3-10(8)14/h2-3,6,11,18H,4-5,7H2,1H3,(H,19,20)
InChIKeyLFZNSAJBNBEQJA-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.14
Rot. Bonds7

About 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 102563013) has the molecular formula C13H15F4NO2S and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID102563013
Molecular FormulaC13H15F4NO2S
Molecular Weight325.33 g/mol
Exact Mass325.08
IUPAC Name2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F4NO2S/c1-21-5-4-11(12(19)20)18-7-8-6-9(13(15,16)17)2-3-10(8)14/h2-3,6,11,18H,4-5,7H2,1H3,(H,19,20)
InChIKeyLFZNSAJBNBEQJA-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid
CID 102563023
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
CID 111440312
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3856640
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
CID 71501963
CID 71501963
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 102563013) is 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1cc(C(F)(F)F)ccc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LFZNSAJBNBEQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2S/c1-21-5-4-11(12(19)20)18-7-8-6-9(13(15,16)17)2-3-10(8)14/h2-3,6,11,18H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 325.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102563013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).