3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid

C8H8F3NO2S — CID 103255811

IUPAC3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNc1ccsc1)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S/c9-8(10,11)6(7(13)14)3-12-5-1-2-15-4-5/h1-2,4,6,12H,3H2,(H,13,14)
InChIKeyQWXBDTVPUDPIJD-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.42
Rot. Bonds4

About 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid (PubChem CID 103255811) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid
PubChem CID103255811
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNc1ccsc1)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S/c9-8(10,11)6(7(13)14)3-12-5-1-2-15-4-5/h1-2,4,6,12H,3H2,(H,13,14)
InChIKeyQWXBDTVPUDPIJD-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thienylalanine
CID 18642059
(2R)-3-fluoro-2-(thiophen-3-ylamino)propanoic acid
CID 69257255
(2R)-2-[(2-fluorothiophen-3-yl)amino]-3-sulfanylpropanoic acid
CID 118494952
2,2-Difluoro-3-[(4-methylthiophen-3-yl)amino]propanoic acid
CID 165462110
2,2-Difluoro-3-[(thiophen-3-yl)amino]propanoic acid
CID 165463839
3-[(2-Chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid
CID 165466910
3,3-Difluoro-4-[(thiophen-3-yl)amino]butanoic acid
CID 165957027
3-(Thiophen-3-ylamino)propanoic acid
CID 19756642
2-(Thiophen-3-ylamino)propanoic acid
CID 21868215
(2R)-2-(thiophen-3-ylamino)propanoic acid
CID 22858161
2-Methyl-3-(thiophen-3-ylamino)propanoic acid
CID 66351281
Methyl 2-methyl-3-(thiophen-3-ylamino)propanoate
CID 66351932

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid (CID 103255811) is 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid is O=C(O)C(CNc1ccsc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid?
The InChIKey is QWXBDTVPUDPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c9-8(10,11)6(7(13)14)3-12-5-1-2-15-4-5/h1-2,4,6,12H,3H2,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid has a molecular weight of 239.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(thiophen-3-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103255811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).