[4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine

C9H12F3NO — CID 87688743

IUPAC[4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=CC(F)C(OCC(F)F)C=C1
InChIInChI=1S/C9H12F3NO/c10-7-3-6(4-13)1-2-8(7)14-5-9(11)12/h1-3,7-9H,4-5,13H2
InChIKeyATHXFOGLHZBVEP-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.43
Rot. Bonds4

About [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine

[4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 87688743) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine
PubChem CID87688743
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name[4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=CC(F)C(OCC(F)F)C=C1
InChIInChI=1S/C9H12F3NO/c10-7-3-6(4-13)1-2-8(7)14-5-9(11)12/h1-3,7-9H,4-5,13H2
InChIKeyATHXFOGLHZBVEP-UHFFFAOYSA-N
XLogP1.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine 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 [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine (CID 87688743) is [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine is NCC1=CC(F)C(OCC(F)F)C=C1.
What is the InChIKey of [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is ATHXFOGLHZBVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-7-3-6(4-13)1-2-8(7)14-5-9(11)12/h1-3,7-9H,4-5,13H2.
What are the key properties of [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine?
[4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 207.19 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 87688743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).