4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline

C12H13F2NO — CID 170720283

IUPAC4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline
SMILESNc1cc(F)c(OC2CC3CC3C2)c(F)c1
InChIInChI=1S/C12H13F2NO/c13-10-4-8(15)5-11(14)12(10)16-9-2-6-1-7(6)3-9/h4-7,9H,1-3,15H2
InChIKeyDGIOWOXMJLZOQI-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.72
Rot. Bonds2

About 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline

4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline (PubChem CID 170720283) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline
PubChem CID170720283
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline
SMILESNc1cc(F)c(OC2CC3CC3C2)c(F)c1
InChIInChI=1S/C12H13F2NO/c13-10-4-8(15)5-11(14)12(10)16-9-2-6-1-7(6)3-9/h4-7,9H,1-3,15H2
InChIKeyDGIOWOXMJLZOQI-UHFFFAOYSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline?
The IUPAC name of 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline (CID 170720283) is 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline.
What is the SMILES notation for 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline?
The canonical SMILES for 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline is Nc1cc(F)c(OC2CC3CC3C2)c(F)c1.
What is the InChIKey of 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline?
The InChIKey is DGIOWOXMJLZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-10-4-8(15)5-11(14)12(10)16-9-2-6-1-7(6)3-9/h4-7,9H,1-3,15H2.
What are the key properties of 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline?
4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline has a molecular weight of 225.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluoroaniline is sourced from PubChem (CID 170720283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).