5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine

C7H6F3NO — CID 176524313

IUPAC5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
SMILESNC1=C=CC=C(OC(F)(F)F)C1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1,3H,4,11H2
InChIKeyJHMWKDOJOCGLLV-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.81
Rot. Bonds1

About 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine

5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine (PubChem CID 176524313) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine.

Molecular Properties

Compound Name5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
PubChem CID176524313
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
SMILESNC1=C=CC=C(OC(F)(F)F)C1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1,3H,4,11H2
InChIKeyJHMWKDOJOCGLLV-UHFFFAOYSA-N
XLogP1.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine
CID 89214936
5-(Trifluoromethoxy)cyclohexa-1,5-dien-1-amine
CID 89260719
2-(Trifluoromethoxy)cyclohexa-1,5-dien-1-amine
CID 176682684
4-(Trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
CID 176524315

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
The IUPAC name of 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine (CID 176524313) is 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine.
What is the SMILES notation for 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
The canonical SMILES for 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine is NC1=C=CC=C(OC(F)(F)F)C1.
What is the InChIKey of 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
The InChIKey is JHMWKDOJOCGLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1,3H,4,11H2.
What are the key properties of 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine has a molecular weight of 177.12 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine is sourced from PubChem (CID 176524313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).