3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C12H12F3NO3S — CID 76910124

IUPAC3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-16(10(17)5-12(13,14)15)6-9-4-8(7-20-9)2-3-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyPIMXFLWZKDDCGY-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.76
Rot. Bonds5

About 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76910124) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76910124
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-16(10(17)5-12(13,14)15)6-9-4-8(7-20-9)2-3-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyPIMXFLWZKDDCGY-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76910124) is 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1cc(C=CC(=O)O)cs1)C(=O)CC(F)(F)F.
What is the InChIKey of 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PIMXFLWZKDDCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-16(10(17)5-12(13,14)15)6-9-4-8(7-20-9)2-3-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76910124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).