3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C12H19F3N2O4 — CID 107481913

IUPAC3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)N(CCO)CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)7-17(4-5-18)11(21)16-9-3-1-2-8(6-9)10(19)20/h8-9,18H,1-7H2,(H,16,21)(H,19,20)
InChIKeyLNETXIIQIRPDLM-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.20
Rot. Bonds5

About 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 107481913) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID107481913
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)N(CCO)CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)7-17(4-5-18)11(21)16-9-3-1-2-8(6-9)10(19)20/h8-9,18H,1-7H2,(H,16,21)(H,19,20)
InChIKeyLNETXIIQIRPDLM-UHFFFAOYSA-N
XLogP1.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107482291
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66031638
3-cyclobutyl-1-propyl-1-(2,2,2-trifluoroethyl)urea
CID 116655133
2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266181
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66032028
3-[[ethyl(2-ethylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043366
1-(2-aminoethyl)-3-cyclopentyl-1-(2,2,2-trifluoroethyl)urea
CID 107493788
3-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63041946
3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783484
3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 103932793
3-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
3-(aminomethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 107487353

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 107481913) is 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NC(=O)N(CCO)CC(F)(F)F)C1.
What is the InChIKey of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LNETXIIQIRPDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)7-17(4-5-18)11(21)16-9-3-1-2-8(6-9)10(19)20/h8-9,18H,1-7H2,(H,16,21)(H,19,20).
What are the key properties of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107481913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).