2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H11F2NO3S — CID 43241622

IUPAC2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(11(16)17)18-5-10(15)14-9-3-7(12)2-8(13)4-9/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyBGRVJTCRTUFLBJ-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.11
Rot. Bonds5

About 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43241622) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43241622
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(11(16)17)18-5-10(15)14-9-3-7(12)2-8(13)4-9/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyBGRVJTCRTUFLBJ-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24706009
2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237504
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
2-(2-aminobutylsulfanyl)-N-(3,5-difluorophenyl)acetamide
CID 66230836
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979
N-(3,5-difluorophenyl)-3-oxobutanamide
CID 18072687
(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid
CID 119364211
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43241622) is 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)Nc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is BGRVJTCRTUFLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-6(11(16)17)18-5-10(15)14-9-3-7(12)2-8(13)4-9/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43241622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).