3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C12H17F2NO2 — CID 54434876

IUPAC3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1CCCCCCC(F)F)C2
InChIInChI=1S/C12H17F2NO2/c13-10(14)5-3-1-2-4-6-15-11(16)8-7-9(8)12(15)17/h10,16-17H,1-7H2
InChIKeyWKALDUSDUGVQQT-UHFFFAOYSA-N
MW245.27 g/mol
LogP3.02
Rot. Bonds7

About 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54434876) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54434876
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1CCCCCCC(F)F)C2
InChIInChI=1S/C12H17F2NO2/c13-10(14)5-3-1-2-4-6-15-11(16)8-7-9(8)12(15)17/h10,16-17H,1-7H2
InChIKeyWKALDUSDUGVQQT-UHFFFAOYSA-N
XLogP3.02
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-Fluorohexyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54504455
3,6-Dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53702734
3-Butyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53941778
3-Octan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53991419
3-(2-Cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54004529
3-Octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54122678
7-(2,4-Dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal
CID 54126529
3-[6-[Tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54138019
3-Heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54181825
3-Hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54207313
3-[2-(Cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54209033
3-Decyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54240222

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54434876) is 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is Oc1c2c(c(O)n1CCCCCCC(F)F)C2.
What is the InChIKey of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is WKALDUSDUGVQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c13-10(14)5-3-1-2-4-6-15-11(16)8-7-9(8)12(15)17/h10,16-17H,1-7H2.
What are the key properties of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 245.27 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54434876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).