1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H20F3NO4 — CID 60951405

IUPAC1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)N(CCO)CC(F)(F)F
InChIInChI=1S/C13H20F3NO4/c14-13(15,16)9-17(6-7-18)10(19)8-12(11(20)21)4-2-1-3-5-12/h18H,1-9H2,(H,20,21)
InChIKeyLHZXAZYMLSGSFG-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.79
Rot. Bonds6

About 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 60951405) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID60951405
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)N(CCO)CC(F)(F)F
InChIInChI=1S/C13H20F3NO4/c14-13(15,16)9-17(6-7-18)10(19)8-12(11(20)21)4-2-1-3-5-12/h18H,1-9H2,(H,20,21)
InChIKeyLHZXAZYMLSGSFG-UHFFFAOYSA-N
XLogP1.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 60951405) is 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)N(CCO)CC(F)(F)F.
What is the InChIKey of 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LHZXAZYMLSGSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c14-13(15,16)9-17(6-7-18)10(19)8-12(11(20)21)4-2-1-3-5-12/h18H,1-9H2,(H,20,21).
What are the key properties of 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60951405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).