1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid

C12H18F3NO3 — CID 79637330

IUPAC1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NC2CC2)CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)7-19-9-2-1-5-11(6-9,10(17)18)16-8-3-4-8/h8-9,16H,1-7H2,(H,17,18)
InChIKeyGUKFLRYVBJZJDX-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.08
Rot. Bonds5

About 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid

1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid (PubChem CID 79637330) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid
PubChem CID79637330
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NC2CC2)CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)7-19-9-2-1-5-11(6-9,10(17)18)16-8-3-4-8/h8-9,16H,1-7H2,(H,17,18)
InChIKeyGUKFLRYVBJZJDX-UHFFFAOYSA-N
XLogP2.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid (CID 79637330) is 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid is O=C(O)C1(NC2CC2)CCCC(OCC(F)(F)F)C1.
What is the InChIKey of 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is GUKFLRYVBJZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)7-19-9-2-1-5-11(6-9,10(17)18)16-8-3-4-8/h8-9,16H,1-7H2,(H,17,18).
What are the key properties of 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid?
1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).