2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid

C14H20F3NO3S — CID 119210869

IUPAC2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO3S/c15-14(16,17)10-3-1-2-9(6-10)13(21)18-4-5-22-8-11(18)7-12(19)20/h9-11H,1-8H2,(H,19,20)
InChIKeyDVHDTVUFXDEFFT-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.77
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210869) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210869
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO3S/c15-14(16,17)10-3-1-2-9(6-10)13(21)18-4-5-22-8-11(18)7-12(19)20/h9-11H,1-8H2,(H,19,20)
InChIKeyDVHDTVUFXDEFFT-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid (CID 119210869) is 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DVHDTVUFXDEFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c15-14(16,17)10-3-1-2-9(6-10)13(21)18-4-5-22-8-11(18)7-12(19)20/h9-11H,1-8H2,(H,19,20).
What are the key properties of 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 339.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).