3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid

C8H7Cl2F2NO2S — CID 155821565

IUPAC3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CNCc1cc(Cl)sc1Cl
InChIInChI=1S/C8H7Cl2F2NO2S/c9-5-1-4(6(10)16-5)2-13-3-8(11,12)7(14)15/h1,13H,2-3H2,(H,14,15)
InChIKeyKTPNTVIKPSFBAJ-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.86
Rot. Bonds5

About 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid

3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid (PubChem CID 155821565) has the molecular formula C8H7Cl2F2NO2S and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid
PubChem CID155821565
Molecular FormulaC8H7Cl2F2NO2S
Molecular Weight290.12 g/mol
Exact Mass288.95
IUPAC Name3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CNCc1cc(Cl)sc1Cl
InChIInChI=1S/C8H7Cl2F2NO2S/c9-5-1-4(6(10)16-5)2-13-3-8(11,12)7(14)15/h1,13H,2-3H2,(H,14,15)
InChIKeyKTPNTVIKPSFBAJ-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid (CID 155821565) is 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid is O=C(O)C(F)(F)CNCc1cc(Cl)sc1Cl.
What is the InChIKey of 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid?
The InChIKey is KTPNTVIKPSFBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2F2NO2S/c9-5-1-4(6(10)16-5)2-13-3-8(11,12)7(14)15/h1,13H,2-3H2,(H,14,15).
What are the key properties of 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid?
3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid has a molecular weight of 290.12 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorothiophen-3-yl)methylamino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 155821565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).