4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H19F3N2O3 — CID 61183971

IUPAC4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-8-3-5-11(6-4-8,9(18)19)17-10(20)16-7-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySWABSGHGGGYOPO-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds4

About 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 61183971) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID61183971
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-8-3-5-11(6-4-8,9(18)19)17-10(20)16-7-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySWABSGHGGGYOPO-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 61183971) is 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SWABSGHGGGYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-8-3-5-11(6-4-8,9(18)19)17-10(20)16-7-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61183971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).