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

C10H14ClF2NO — CID 87688838

IUPAC1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=C(Cl)CC(OCC(F)F)C=C1
InChIInChI=1S/C10H14ClF2NO/c1-6(14)8-3-2-7(4-9(8)11)15-5-10(12)13/h2-3,6-7,10H,4-5,14H2,1H3
InChIKeyCUBCOWUAEDFLAG-UHFFFAOYSA-N
MW237.68 g/mol
LogP2.44
Rot. Bonds4

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

1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 87688838) has the molecular formula C10H14ClF2NO and a molecular weight of 237.68 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID87688838
Molecular FormulaC10H14ClF2NO
Molecular Weight237.68 g/mol
Exact Mass237.07
IUPAC Name1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=C(Cl)CC(OCC(F)F)C=C1
InChIInChI=1S/C10H14ClF2NO/c1-6(14)8-3-2-7(4-9(8)11)15-5-10(12)13/h2-3,6-7,10H,4-5,14H2,1H3
InChIKeyCUBCOWUAEDFLAG-UHFFFAOYSA-N
XLogP2.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-chloro-4-(2,2-difluoroethoxy)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-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (CID 87688838) is 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is CC(N)C1=C(Cl)CC(OCC(F)F)C=C1.
What is the InChIKey of 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is CUBCOWUAEDFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF2NO/c1-6(14)8-3-2-7(4-9(8)11)15-5-10(12)13/h2-3,6-7,10H,4-5,14H2,1H3.
What are the key properties of 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 237.68 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 87688838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).