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

C9H9ClF3NO2S — CID 79258619

IUPAC2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-7-2-1-6(17-7)3-14(4-8(15)16)5-9(11,12)13/h1-2H,3-5H2,(H,15,16)
InChIKeyKYSXPHWHONFOCQ-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.85
Rot. Bonds5

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

2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258619) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258619
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-7-2-1-6(17-7)3-14(4-8(15)16)5-9(11,12)13/h1-2H,3-5H2,(H,15,16)
InChIKeyKYSXPHWHONFOCQ-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 62491612
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
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate
CID 63373742
3-[(5-Chlorothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901231
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcarbamate
CID 65173632
2-[3-(5-Chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990121
2-[(5-Chlorothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990534
2-[2-Thiophen-2-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258675

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258619) is 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1ccc(Cl)s1)CC(F)(F)F.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KYSXPHWHONFOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c10-7-2-1-6(17-7)3-14(4-8(15)16)5-9(11,12)13/h1-2H,3-5H2,(H,15,16).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 287.69 g/mol, XLogP of 2.85, 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-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).