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

C10H11ClF3NO2S — CID 80996009

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(Cc1ccc(Cl)s1)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2S/c1-15(4-6-2-3-8(11)18-6)5-7(9(16)17)10(12,13)14/h2-3,7H,4-5H2,1H3,(H,16,17)
InChIKeyTWCGTOSDLOCKHG-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.10
Rot. Bonds5

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

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996009) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996009
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(Cc1ccc(Cl)s1)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2S/c1-15(4-6-2-3-8(11)18-6)5-7(9(16)17)10(12,13)14/h2-3,7H,4-5H2,1H3,(H,16,17)
InChIKeyTWCGTOSDLOCKHG-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid with MolForge

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Related Compounds

(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid
CID 129401459
N-[(5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 51076758
1-[(5-Chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226895
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 62491977
3-[(5-Chlorothiophen-2-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63069181
1-[1-(5-Chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060568
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcarbamate
CID 65173632
2-[(5-Chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258619
2-[1-(5-Chlorothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266345
2-[(4-Chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79427126
1-[(4-Chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79427336
2-[(5-Chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791395

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 80996009) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid is CN(Cc1ccc(Cl)s1)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is TWCGTOSDLOCKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c1-15(4-6-2-3-8(11)18-6)5-7(9(16)17)10(12,13)14/h2-3,7H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 301.72 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).