2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H9ClF3NO2S — CID 79791395

IUPAC2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1ccc(Cl)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c1-8(7(15)16,9(11,12)13)14-4-5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16)
InChIKeyLGMWSKVFBVJGOI-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.90
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791395) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791395
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC Name2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1ccc(Cl)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c1-8(7(15)16,9(11,12)13)14-4-5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16)
InChIKeyLGMWSKVFBVJGOI-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid
CID 129401459
(2R)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoic acid
CID 152198782
3-[(5-Chlorothiophen-2-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63069181
2-[(5-Chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258619
2-[1-(5-Chlorothiophen-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263937
2-[1-(5-Chlorothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266345
2-[(5-Chlorothiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266449
2-[(4-Chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79427126
3,3,3-Trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid
CID 79789925
2-[(5-Ethylthiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790351
3,3,3-Trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 79790963
3,3,3-Trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 79791394

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791395) is 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCc1ccc(Cl)s1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is LGMWSKVFBVJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c1-8(7(15)16,9(11,12)13)14-4-5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 287.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).