5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid

C14H19F2NO3S — CID 129207676

IUPAC5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid
SMILESCC(CC(F)(F)C=O)N(C)CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C14H19F2NO3S/c1-10(8-14(15,16)9-18)17(2)7-3-4-11-5-6-12(21-11)13(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyFFLUPTCOXMAIQZ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.92
Rot. Bonds9

About 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid

5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 129207676) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid
PubChem CID129207676
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid
SMILESCC(CC(F)(F)C=O)N(C)CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C14H19F2NO3S/c1-10(8-14(15,16)9-18)17(2)7-3-4-11-5-6-12(21-11)13(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyFFLUPTCOXMAIQZ-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid (CID 129207676) is 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid is CC(CC(F)(F)C=O)N(C)CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is FFLUPTCOXMAIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-10(8-14(15,16)9-18)17(2)7-3-4-11-5-6-12(21-11)13(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 319.37 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4,4-difluoro-5-oxopentan-2-yl)-methylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 129207676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).