2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

C13H21F3N2O3 — CID 102627689

IUPAC2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)NCC(F)(F)F)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C13H21F3N2O3/c1-7-9(18-11(21)17-6-13(14,15)16)5-4-8(10(19)20)12(7,2)3/h7-9H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyUGUNHWDPLQGCEC-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.37
Rot. Bonds3

About 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 102627689) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID102627689
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)NCC(F)(F)F)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C13H21F3N2O3/c1-7-9(18-11(21)17-6-13(14,15)16)5-4-8(10(19)20)12(7,2)3/h7-9H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyUGUNHWDPLQGCEC-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 102627689) is 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is CC1C(NC(=O)NCC(F)(F)F)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is UGUNHWDPLQGCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-7-9(18-11(21)17-6-13(14,15)16)5-4-8(10(19)20)12(7,2)3/h7-9H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102627689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).