2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid

C10H12F3NO3S — CID 114093118

IUPAC2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC(O)C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)8(15)5-14-4-7-2-1-6(18-7)3-9(16)17/h1-2,8,14-15H,3-5H2,(H,16,17)
InChIKeyPEEQECRYJCPKNJ-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.39
Rot. Bonds6

About 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 114093118) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID114093118
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC(O)C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)8(15)5-14-4-7-2-1-6(18-7)3-9(16)17/h1-2,8,14-15H,3-5H2,(H,16,17)
InChIKeyPEEQECRYJCPKNJ-UHFFFAOYSA-N
XLogP1.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid (CID 114093118) is 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCC(O)C(F)(F)F)s1.
What is the InChIKey of 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is PEEQECRYJCPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c11-10(12,13)8(15)5-14-4-7-2-1-6(18-7)3-9(16)17/h1-2,8,14-15H,3-5H2,(H,16,17).
What are the key properties of 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 283.27 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 114093118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).