3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid

C7H6ClF2NO2S — CID 165466910

IUPAC3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CNc1ccsc1Cl
InChIInChI=1S/C7H6ClF2NO2S/c8-5-4(1-2-14-5)11-3-7(9,10)6(12)13/h1-2,11H,3H2,(H,12,13)
InChIKeyCCLPHTWQXNFKBH-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.53
Rot. Bonds4

About 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid

3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid (PubChem CID 165466910) has the molecular formula C7H6ClF2NO2S and a molecular weight of 241.65 g/mol. Its IUPAC name is 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid
PubChem CID165466910
Molecular FormulaC7H6ClF2NO2S
Molecular Weight241.65 g/mol
Exact Mass240.98
IUPAC Name3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CNc1ccsc1Cl
InChIInChI=1S/C7H6ClF2NO2S/c8-5-4(1-2-14-5)11-3-7(9,10)6(12)13/h1-2,11H,3H2,(H,12,13)
InChIKeyCCLPHTWQXNFKBH-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid (CID 165466910) is 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid is O=C(O)C(F)(F)CNc1ccsc1Cl.
What is the InChIKey of 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid?
The InChIKey is CCLPHTWQXNFKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2NO2S/c8-5-4(1-2-14-5)11-3-7(9,10)6(12)13/h1-2,11H,3H2,(H,12,13).
What are the key properties of 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid?
3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid has a molecular weight of 241.65 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorothiophen-3-yl)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165466910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).