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

C15H18F3NO3S — CID 66851938

IUPAC2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO3S/c16-15(17,18)23-13-7-3-11(4-8-13)19-10-1-5-12(6-2-10)22-9-14(20)21/h3-4,7-8,10,12,19H,1-2,5-6,9H2,(H,20,21)
InChIKeyDNZMZPUWUAEVDX-UHFFFAOYSA-N
MW349.37 g/mol
LogP4.12
Rot. Bonds6

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

2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid (PubChem CID 66851938) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
PubChem CID66851938
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO3S/c16-15(17,18)23-13-7-3-11(4-8-13)19-10-1-5-12(6-2-10)22-9-14(20)21/h3-4,7-8,10,12,19H,1-2,5-6,9H2,(H,20,21)
InChIKeyDNZMZPUWUAEVDX-UHFFFAOYSA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(1,1-Difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
CID 58118133
4-[4-(1,1-Difluoroethylsulfanyl)anilino]cyclohexan-1-ol
CID 58118135
trans-4-(4-Trifluoromethylsulfanyl-phenylamino)-cyclohexanol
CID 66852287
Tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexoxy]acetate
CID 86719526
2-[4-[4-(Trifluoromethylsulfonyl) anilino]cyclohexoxy]acetic acid
CID 86719527
1-[4-[4-(Trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one
CID 90163117
2-[4-[4-(Trifluoromethylsulfinyl)anilino]cyclohexyl]oxyacetic acid
CID 90184272
[4-[4-(Trifluoromethylsulfonyl)anilino]cyclohexyl] acetate
CID 154232254
4-[4-(Trifluoromethylsulfonyl)anilino]cyclohexan-1-ol
CID 40043089
N-[4-(difluoromethylsulfanyl)phenyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 43673133
2-[2-[4-(Trifluoromethylsulfonyl)anilino]ethoxy]acetic acid
CID 79468205
4-(difluoromethylsulfanyl)-N-(4-methoxycyclohexyl)aniline
CID 104457185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid (CID 66851938) is 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid is O=C(O)COC1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
The InChIKey is DNZMZPUWUAEVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c16-15(17,18)23-13-7-3-11(4-8-13)19-10-1-5-12(6-2-10)22-9-14(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-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid?
2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid has a molecular weight of 349.37 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 66851938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).