4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H20F3NO3 — CID 63783673

IUPAC4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20F3NO3/c1-8(2)17(7-13(14,15)16)11(18)9-3-5-10(6-4-9)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyJQGOEHICNQIRCB-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.68
Rot. Bonds4

About 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63783673) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63783673
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20F3NO3/c1-8(2)17(7-13(14,15)16)11(18)9-3-5-10(6-4-9)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyJQGOEHICNQIRCB-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63783673) is 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JQGOEHICNQIRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(2)17(7-13(14,15)16)11(18)9-3-5-10(6-4-9)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63783673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).