2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid

C16H21F2NO3S — CID 58118133

IUPAC2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
SMILESCC(F)(F)Sc1ccc(NC2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C16H21F2NO3S/c1-16(17,18)23-14-8-4-12(5-9-14)19-11-2-6-13(7-3-11)22-10-15(20)21/h4-5,8-9,11,13,19H,2-3,6-7,10H2,1H3,(H,20,21)
InChIKeyKDLKFRUAQJGTOT-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.22
Rot. Bonds7

About 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid

2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid (PubChem CID 58118133) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
PubChem CID58118133
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
SMILESCC(F)(F)Sc1ccc(NC2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C16H21F2NO3S/c1-16(17,18)23-14-8-4-12(5-9-14)19-11-2-6-13(7-3-11)22-10-15(20)21/h4-5,8-9,11,13,19H,2-3,6-7,10H2,1H3,(H,20,21)
InChIKeyKDLKFRUAQJGTOT-UHFFFAOYSA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid (CID 58118133) is 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid is CC(F)(F)Sc1ccc(NC2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
The InChIKey is KDLKFRUAQJGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-16(17,18)23-14-8-4-12(5-9-14)19-11-2-6-13(7-3-11)22-10-15(20)21/h4-5,8-9,11,13,19H,2-3,6-7,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid has a molecular weight of 345.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,1-difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 58118133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).