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

C12H18F3NO4 — CID 107482291

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)N(CCO)CC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-16(4-5-17)10(18)8-2-1-3-9(6-8)11(19)20/h8-9,17H,1-7H2,(H,19,20)
InChIKeyXKFPPGDFLCXYFE-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.26
Rot. Bonds5

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

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 107482291) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID107482291
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)N(CCO)CC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-16(4-5-17)10(18)8-2-1-3-9(6-8)11(19)20/h8-9,17H,1-7H2,(H,19,20)
InChIKeyXKFPPGDFLCXYFE-UHFFFAOYSA-N
XLogP1.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783484
3-(aminomethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 107487353
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 107481913
3-N-(2-hydroxyethyl)-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide
CID 103750590
N-ethyl-N-(2-hydroxyethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887932
N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115775943
1-cyclopropyl-N-(2-hydroxyethyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 103915447
3-[ethyl(2-ethylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784340
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975228
(2R,4R)-4-hydroxy-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107481998
3-[ethyl(3-hydroxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551173
2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 107482291) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)N(CCO)CC(F)(F)F)C1.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XKFPPGDFLCXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)7-16(4-5-17)10(18)8-2-1-3-9(6-8)11(19)20/h8-9,17H,1-7H2,(H,19,20).
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107482291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).