3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid

C9H7ClF3NO3S — CID 146135384

IUPAC3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)s1)C(F)(F)F
InChIInChI=1S/C9H7ClF3NO3S/c10-6-2-1-4(18-6)8(17)14-5(3-7(15)16)9(11,12)13/h1-2,5H,3H2,(H,14,17)(H,15,16)
InChIKeyMDXFOQJYQUZWOW-UHFFFAOYSA-N
MW301.67 g/mol
LogP2.54
Rot. Bonds4

About 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid

3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 146135384) has the molecular formula C9H7ClF3NO3S and a molecular weight of 301.67 g/mol. Its IUPAC name is 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID146135384
Molecular FormulaC9H7ClF3NO3S
Molecular Weight301.67 g/mol
Exact Mass300.98
IUPAC Name3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)s1)C(F)(F)F
InChIInChI=1S/C9H7ClF3NO3S/c10-6-2-1-4(18-6)8(17)14-5(3-7(15)16)9(11,12)13/h1-2,5H,3H2,(H,14,17)(H,15,16)
InChIKeyMDXFOQJYQUZWOW-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.67
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid (CID 146135384) is 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid is O=C(O)CC(NC(=O)c1ccc(Cl)s1)C(F)(F)F.
What is the InChIKey of 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is MDXFOQJYQUZWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3S/c10-6-2-1-4(18-6)8(17)14-5(3-7(15)16)9(11,12)13/h1-2,5H,3H2,(H,14,17)(H,15,16).
What are the key properties of 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 301.67 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 146135384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).