2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid

C14H17F2NO4S — CID 120526528

IUPAC2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)NCCSCC(=O)O
InChIInChI=1S/C14H17F2NO4S/c1-2-21-11-6-4-3-5-10(11)14(15,16)13(20)17-7-8-22-9-12(18)19/h3-6H,2,7-9H2,1H3,(H,17,20)(H,18,19)
InChIKeyUFMIRZGSNFIJFB-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.11
Rot. Bonds9

About 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526528) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526528
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)NCCSCC(=O)O
InChIInChI=1S/C14H17F2NO4S/c1-2-21-11-6-4-3-5-10(11)14(15,16)13(20)17-7-8-22-9-12(18)19/h3-6H,2,7-9H2,1H3,(H,17,20)(H,18,19)
InChIKeyUFMIRZGSNFIJFB-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533300
2-[4-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]phenoxy]acetic acid
CID 120529017
3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid
CID 120535496
2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119242538
2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
CID 119242380
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695347
2-[3-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]pyrazol-1-yl]acetic acid
CID 120524685
2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]-ethylamino]acetic acid
CID 120519752
2-(2-ethoxyphenyl)-2-(propylamino)propanoic acid
CID 43754018
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid (CID 120526528) is 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid is CCOc1ccccc1C(F)(F)C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is UFMIRZGSNFIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-2-21-11-6-4-3-5-10(11)14(15,16)13(20)17-7-8-22-9-12(18)19/h3-6H,2,7-9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 333.36 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).