2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3NO2S — CID 79258869

IUPAC2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1ccc(CN(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C11H14F3NO2S/c1-2-8-3-4-9(18-8)5-15(6-10(16)17)7-11(12,13)14/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyJGUPNSJXZGEWMA-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.76
Rot. Bonds6

About 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258869) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258869
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1ccc(CN(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C11H14F3NO2S/c1-2-8-3-4-9(18-8)5-15(6-10(16)17)7-11(12,13)14/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyJGUPNSJXZGEWMA-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Methylthiophen-2-yl)methyl-propan-2-ylamino]acetic acid
CID 64283208
2-[2-Thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]acetic acid
CID 68409739
(2R)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoic acid
CID 152198782
N-(thiophen-2-ylmethyl)propan-1-amine;2,2,2-trifluoroacetic acid
CID 177706258
2-(Thiophen-2-ylmethylamino)acetic acid
CID 3280566
(E)-3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 61731003
4,4,4-Trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 63068842
4,4,4-Trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 63069138
3-[Ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63072806
(E)-3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 65536596
3-[5-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917813
3-[5-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917906

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258869) is 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1ccc(CN(CC(=O)O)CC(F)(F)F)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JGUPNSJXZGEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-2-8-3-4-9(18-8)5-15(6-10(16)17)7-11(12,13)14/h3-4H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).