3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H14F3NO3S — CID 76912761

IUPAC3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H14F3NO3S/c1-8(2)17(7-13(14,15)16)12(20)10-5-3-9(21-10)4-6-11(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyWRDHBWLOKQIRMI-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.26
Rot. Bonds5

About 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76912761) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76912761
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H14F3NO3S/c1-8(2)17(7-13(14,15)16)12(20)10-5-3-9(21-10)4-6-11(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyWRDHBWLOKQIRMI-UHFFFAOYSA-N
XLogP3.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.26
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-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76912761) is 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC(C)N(CC(F)(F)F)C(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WRDHBWLOKQIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-8(2)17(7-13(14,15)16)12(20)10-5-3-9(21-10)4-6-11(18)19/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 321.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76912761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).