4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid

C13H20F3NO4 — CID 120673225

IUPAC4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(COCC(F)(F)F)NC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20F3NO4/c1-8(6-21-7-13(14,15)16)17-11(18)9-2-4-10(5-3-9)12(19)20/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyDGUGARVCGSDUML-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.96
Rot. Bonds6

About 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673225) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673225
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(COCC(F)(F)F)NC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20F3NO4/c1-8(6-21-7-13(14,15)16)17-11(18)9-2-4-10(5-3-9)12(19)20/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyDGUGARVCGSDUML-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrrolidine-3-carboxamide
CID 124727558
4-(4-methylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674506
4-[1-(diethylamino)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784879
N-[1-(2-methylpropoxy)propan-2-yl]cyclopentanecarboxamide
CID 56823316
4-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782296
cis-(1S,3R)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092359
N-(4-methylpentan-2-yl)cyclopropanecarboxamide
CID 64592829
N-pentan-2-ylcyclopropanecarboxamide
CID 43889322
N-(4-hydroxybutan-2-yl)cyclopropanecarboxamide
CID 81042795
4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 114418702
5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 119182927
4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964102

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673225) is 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid is CC(COCC(F)(F)F)NC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DGUGARVCGSDUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-8(6-21-7-13(14,15)16)17-11(18)9-2-4-10(5-3-9)12(19)20/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).