2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid

C10H11ClF3NO2S — CID 103243997

IUPAC2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(NCC(C(=O)O)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C10H11ClF3NO2S/c1-5(7-2-3-8(11)18-7)15-4-6(9(16)17)10(12,13)14/h2-3,5-6,15H,4H2,1H3,(H,16,17)
InChIKeyQHRFTQMINBOHCX-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.32
Rot. Bonds5

About 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103243997) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103243997
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC Name2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(NCC(C(=O)O)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C10H11ClF3NO2S/c1-5(7-2-3-8(11)18-7)15-4-6(9(16)17)10(12,13)14/h2-3,5-6,15H,4H2,1H3,(H,16,17)
InChIKeyQHRFTQMINBOHCX-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropanamide
CID 45879040
3-(5-Chlorothiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 15311716
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43438902
1-(5-chlorothiophen-2-yl)-N-ethyl-2,2,2-trifluoroethanamine
CID 43491992
N-[1-(5-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 43496959
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropanamide
CID 51938201
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropanamide
CID 51938202
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54962389
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 61469473
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 62726914
3-[(5-Chlorothiophen-2-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63069181
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226508

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 103243997) is 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid is CC(NCC(C(=O)O)C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QHRFTQMINBOHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c1-5(7-2-3-8(11)18-7)15-4-6(9(16)17)10(12,13)14/h2-3,5-6,15H,4H2,1H3,(H,16,17).
What are the key properties of 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 301.72 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103243997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).