2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H9ClF3NO2S — CID 79427126

IUPAC2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)cs1)CC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-6-1-7(17-4-6)2-14(3-8(15)16)5-9(11,12)13/h1,4H,2-3,5H2,(H,15,16)
InChIKeyXMQZKWCKQYHMMY-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.85
Rot. Bonds5

About 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79427126) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79427126
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC Name2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)cs1)CC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-6-1-7(17-4-6)2-14(3-8(15)16)5-9(11,12)13/h1,4H,2-3,5H2,(H,15,16)
InChIKeyXMQZKWCKQYHMMY-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79427126) is 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1cc(Cl)cs1)CC(F)(F)F.
What is the InChIKey of 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XMQZKWCKQYHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c10-6-1-7(17-4-6)2-14(3-8(15)16)5-9(11,12)13/h1,4H,2-3,5H2,(H,15,16).
What are the key properties of 2-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-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-[(4-chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79427126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).