2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H12F3NO3S — CID 78990464

IUPAC2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(C=CC(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C12H12F3NO3S/c1-8-2-3-9(20-8)4-5-10(17)16(6-11(18)19)7-12(13,14)15/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyPHAVHGIMXSMNEH-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990464) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990464
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(C=CC(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C12H12F3NO3S/c1-8-2-3-9(20-8)4-5-10(17)16(6-11(18)19)7-12(13,14)15/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyPHAVHGIMXSMNEH-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990464) is 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(C=CC(=O)N(CC(=O)O)CC(F)(F)F)s1.
What is the InChIKey of 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PHAVHGIMXSMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-8-2-3-9(20-8)4-5-10(17)16(6-11(18)19)7-12(13,14)15/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).