4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid

C12H16F3NO2S — CID 63074714

IUPAC4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(C)N(Cc1cccs1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3NO2S/c1-8(2)16(7-9-4-3-5-19-9)10(6-11(17)18)12(13,14)15/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)
InChIKeyNDYQQODRGGCUEZ-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.36
Rot. Bonds6

About 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid

4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 63074714) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID63074714
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(C)N(Cc1cccs1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3NO2S/c1-8(2)16(7-9-4-3-5-19-9)10(6-11(17)18)12(13,14)15/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)
InChIKeyNDYQQODRGGCUEZ-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid (CID 63074714) is 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid is CC(C)N(Cc1cccs1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is NDYQQODRGGCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-8(2)16(7-9-4-3-5-19-9)10(6-11(17)18)12(13,14)15/h3-5,8,10H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 63074714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).