5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid

C13H14F3NO3S — CID 75472268

IUPAC5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N(CC2CCC2)CC(F)(F)F)s1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)7-17(6-8-2-1-3-8)11(18)9-4-5-10(21-9)12(19)20/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyIGFYYSSWYQFGQX-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.25
Rot. Bonds5

About 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid

5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 75472268) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID75472268
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N(CC2CCC2)CC(F)(F)F)s1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)7-17(6-8-2-1-3-8)11(18)9-4-5-10(21-9)12(19)20/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyIGFYYSSWYQFGQX-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid (CID 75472268) is 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N(CC2CCC2)CC(F)(F)F)s1.
What is the InChIKey of 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is IGFYYSSWYQFGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)7-17(6-8-2-1-3-8)11(18)9-4-5-10(21-9)12(19)20/h4-5,8H,1-3,6-7H2,(H,19,20).
What are the key properties of 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid?
5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 75472268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).