3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid

C11H14F3NO2S — CID 63072806

IUPAC3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(Cc1cccs1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-2-15(7-8-4-3-5-18-8)9(6-10(16)17)11(12,13)14/h3-5,9H,2,6-7H2,1H3,(H,16,17)
InChIKeyOGHMGIIQBBJOHI-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.98
Rot. Bonds6

About 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid

3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 63072806) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID63072806
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(Cc1cccs1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-2-15(7-8-4-3-5-18-8)9(6-10(16)17)11(12,13)14/h3-5,9H,2,6-7H2,1H3,(H,16,17)
InChIKeyOGHMGIIQBBJOHI-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid (CID 63072806) is 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid is CCN(Cc1cccs1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is OGHMGIIQBBJOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-2-15(7-8-4-3-5-18-8)9(6-10(16)17)11(12,13)14/h3-5,9H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 281.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63072806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).