3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid

C13H14F7NO4 — CID 118289697

IUPAC3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(OC(F)(F)F)C1(NCCOC(F)(F)F)C=CC(F)=CC1C(=O)O
InChIInChI=1S/C13H14F7NO4/c1-7(25-13(18,19)20)11(21-4-5-24-12(15,16)17)3-2-8(14)6-9(11)10(22)23/h2-3,6-7,9,21H,4-5H2,1H3,(H,22,23)
InChIKeyFKJXBNRCQQKQDE-UHFFFAOYSA-N
MW381.24 g/mol
LogP2.90
Rot. Bonds7

About 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid

3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 118289697) has the molecular formula C13H14F7NO4 and a molecular weight of 381.24 g/mol. Its IUPAC name is 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID118289697
Molecular FormulaC13H14F7NO4
Molecular Weight381.24 g/mol
Exact Mass381.08
IUPAC Name3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(OC(F)(F)F)C1(NCCOC(F)(F)F)C=CC(F)=CC1C(=O)O
InChIInChI=1S/C13H14F7NO4/c1-7(25-13(18,19)20)11(21-4-5-24-12(15,16)17)3-2-8(14)6-9(11)10(22)23/h2-3,6-7,9,21H,4-5H2,1H3,(H,22,23)
InChIKeyFKJXBNRCQQKQDE-UHFFFAOYSA-N
XLogP2.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid (CID 118289697) is 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid is CC(OC(F)(F)F)C1(NCCOC(F)(F)F)C=CC(F)=CC1C(=O)O.
What is the InChIKey of 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FKJXBNRCQQKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F7NO4/c1-7(25-13(18,19)20)11(21-4-5-24-12(15,16)17)3-2-8(14)6-9(11)10(22)23/h2-3,6-7,9,21H,4-5H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid?
3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 381.24 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 118289697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).