4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid

C13H18F3NO4 — CID 81369075

IUPAC4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCC(C(F)(F)F)C2)CCO1
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)9-3-1-2-8(6-9)11(18)17-4-5-21-10(7-17)12(19)20/h8-10H,1-7H2,(H,19,20)
InChIKeyIPVNUVWQODZOBZ-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.67
Rot. Bonds2

About 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid

4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid (PubChem CID 81369075) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid
PubChem CID81369075
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCC(C(F)(F)F)C2)CCO1
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)9-3-1-2-8(6-9)11(18)17-4-5-21-10(7-17)12(19)20/h8-10H,1-7H2,(H,19,20)
InChIKeyIPVNUVWQODZOBZ-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid (CID 81369075) is 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)C2CCCC(C(F)(F)F)C2)CCO1.
What is the InChIKey of 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid?
The InChIKey is IPVNUVWQODZOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c14-13(15,16)9-3-1-2-8(6-9)11(18)17-4-5-21-10(7-17)12(19)20/h8-10H,1-7H2,(H,19,20).
What are the key properties of 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid?
4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 81369075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).