2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H6Cl2F3NO3S — CID 114020991

IUPAC2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(Cl)sc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H6Cl2F3NO3S/c1-8(7(17)18,9(12,13)14)15-6(16)3-2-4(10)19-5(3)11/h2H,1H3,(H,15,16)(H,17,18)
InChIKeyCIIXRXYYZOOELZ-UHFFFAOYSA-N
MW336.12 g/mol
LogP3.19
Rot. Bonds3

About 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 114020991) has the molecular formula C9H6Cl2F3NO3S and a molecular weight of 336.12 g/mol. Its IUPAC name is 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID114020991
Molecular FormulaC9H6Cl2F3NO3S
Molecular Weight336.12 g/mol
Exact Mass334.94
IUPAC Name2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(Cl)sc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H6Cl2F3NO3S/c1-8(7(17)18,9(12,13)14)15-6(16)3-2-4(10)19-5(3)11/h2H,1H3,(H,15,16)(H,17,18)
InChIKeyCIIXRXYYZOOELZ-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 114020991) is 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cc(Cl)sc1Cl)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CIIXRXYYZOOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3NO3S/c1-8(7(17)18,9(12,13)14)15-6(16)3-2-4(10)19-5(3)11/h2H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 336.12 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 114020991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).