3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C12H19F3N2O4 — CID 63832121

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)7-21-5-4-16-11(20)17-9-3-1-2-8(6-9)10(18)19/h8-9H,1-7H2,(H,18,19)(H2,16,17,20)
InChIKeyBNLRLVPMSCYBBO-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.51
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63832121) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63832121
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)7-21-5-4-16-11(20)17-9-3-1-2-8(6-9)10(18)19/h8-9H,1-7H2,(H,18,19)(H2,16,17,20)
InChIKeyBNLRLVPMSCYBBO-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 63832121) is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCOCC(F)(F)F)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BNLRLVPMSCYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)7-21-5-4-16-11(20)17-9-3-1-2-8(6-9)10(18)19/h8-9H,1-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63832121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).