(3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid

C7H6BrF2NO2S — CID 130642996

IUPAC(3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid
SMILESN[C@H](c1ccc(Br)s1)C(F)(F)C(=O)O
InChIInChI=1S/C7H6BrF2NO2S/c8-4-2-1-3(14-4)5(11)7(9,10)6(12)13/h1-2,5H,11H2,(H,12,13)/t5-/m1/s1
InChIKeyMTHDGDMZVQTQJX-RXMQYKEDSA-N
MW286.10 g/mol
LogP2.23
Rot. Bonds3

About (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid

(3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid (PubChem CID 130642996) has the molecular formula C7H6BrF2NO2S and a molecular weight of 286.10 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid
PubChem CID130642996
Molecular FormulaC7H6BrF2NO2S
Molecular Weight286.10 g/mol
Exact Mass284.93
IUPAC Name(3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid
SMILESN[C@H](c1ccc(Br)s1)C(F)(F)C(=O)O
InChIInChI=1S/C7H6BrF2NO2S/c8-4-2-1-3(14-4)5(11)7(9,10)6(12)13/h1-2,5H,11H2,(H,12,13)/t5-/m1/s1
InChIKeyMTHDGDMZVQTQJX-RXMQYKEDSA-N
XLogP2.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid?
The IUPAC name of (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid (CID 130642996) is (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid is N[C@H](c1ccc(Br)s1)C(F)(F)C(=O)O.
What is the InChIKey of (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid?
The InChIKey is MTHDGDMZVQTQJX-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H6BrF2NO2S/c8-4-2-1-3(14-4)5(11)7(9,10)6(12)13/h1-2,5H,11H2,(H,12,13)/t5-/m1/s1.
What are the key properties of (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid?
(3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid has a molecular weight of 286.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromothiophen-2-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 130642996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).