1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine

C10H13ClF3NO — CID 69088070

IUPAC1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OCC(F)(F)F)C=C1Cl
InChIInChI=1S/C10H13ClF3NO/c1-6(15)8-3-2-7(4-9(8)11)16-5-10(12,13)14/h3-4,6-7H,2,5,15H2,1H3
InChIKeyPPHBLNWBCKNGSG-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.73
Rot. Bonds3

About 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine

1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 69088070) has the molecular formula C10H13ClF3NO and a molecular weight of 255.67 g/mol. Its IUPAC name is 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID69088070
Molecular FormulaC10H13ClF3NO
Molecular Weight255.67 g/mol
Exact Mass255.06
IUPAC Name1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OCC(F)(F)F)C=C1Cl
InChIInChI=1S/C10H13ClF3NO/c1-6(15)8-3-2-7(4-9(8)11)16-5-10(12,13)14/h3-4,6-7H,2,5,15H2,1H3
InChIKeyPPHBLNWBCKNGSG-UHFFFAOYSA-N
XLogP2.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine 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 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (CID 69088070) is 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is CC(N)C1=CCC(OCC(F)(F)F)C=C1Cl.
What is the InChIKey of 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is PPHBLNWBCKNGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3NO/c1-6(15)8-3-2-7(4-9(8)11)16-5-10(12,13)14/h3-4,6-7H,2,5,15H2,1H3.
What are the key properties of 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 255.67 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 69088070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).