2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid

C15H18F3NO5S — CID 86719527

IUPAC2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO5S/c16-15(17,18)25(22,23)13-7-3-11(4-8-13)19-10-1-5-12(6-2-10)24-9-14(20)21/h3-4,7-8,10,12,19H,1-2,5-6,9H2,(H,20,21)
InChIKeyDXGFVYVAJSLMRT-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid

2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid (PubChem CID 86719527) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid
PubChem CID86719527
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Name2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO5S/c16-15(17,18)25(22,23)13-7-3-11(4-8-13)19-10-1-5-12(6-2-10)24-9-14(20)21/h3-4,7-8,10,12,19H,1-2,5-6,9H2,(H,20,21)
InChIKeyDXGFVYVAJSLMRT-UHFFFAOYSA-N
XLogP2.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid (CID 86719527) is 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid is O=C(O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid?
The InChIKey is DXGFVYVAJSLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c16-15(17,18)25(22,23)13-7-3-11(4-8-13)19-10-1-5-12(6-2-10)24-9-14(20)21/h3-4,7-8,10,12,19H,1-2,5-6,9H2,(H,20,21).
What are the key properties of 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid?
2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid has a molecular weight of 381.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 86719527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).