3-amino-4-(difluoromethoxy)benzaldehyde

C8H7F2NO2 — CID 82075273

IUPAC3-amino-4-(difluoromethoxy)benzaldehyde
SMILESNc1cc(C=O)ccc1OC(F)F
InChIInChI=1S/C8H7F2NO2/c9-8(10)13-7-2-1-5(4-12)3-6(7)11/h1-4,8H,11H2
InChIKeyAXFPTHMCJMVBQJ-UHFFFAOYSA-N
MW187.15 g/mol
LogP1.68
Rot. Bonds3

About 3-amino-4-(difluoromethoxy)benzaldehyde

3-amino-4-(difluoromethoxy)benzaldehyde (PubChem CID 82075273) has the molecular formula C8H7F2NO2 and a molecular weight of 187.15 g/mol. Its IUPAC name is 3-amino-4-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-amino-4-(difluoromethoxy)benzaldehyde
PubChem CID82075273
Molecular FormulaC8H7F2NO2
Molecular Weight187.15 g/mol
Exact Mass187.04
IUPAC Name3-amino-4-(difluoromethoxy)benzaldehyde
SMILESNc1cc(C=O)ccc1OC(F)F
InChIInChI=1S/C8H7F2NO2/c9-8(10)13-7-2-1-5(4-12)3-6(7)11/h1-4,8H,11H2
InChIKeyAXFPTHMCJMVBQJ-UHFFFAOYSA-N
XLogP1.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(difluoromethoxy)benzaldehyde?
The IUPAC name of 3-amino-4-(difluoromethoxy)benzaldehyde (CID 82075273) is 3-amino-4-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-amino-4-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 3-amino-4-(difluoromethoxy)benzaldehyde is Nc1cc(C=O)ccc1OC(F)F.
What is the InChIKey of 3-amino-4-(difluoromethoxy)benzaldehyde?
The InChIKey is AXFPTHMCJMVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2/c9-8(10)13-7-2-1-5(4-12)3-6(7)11/h1-4,8H,11H2.
What are the key properties of 3-amino-4-(difluoromethoxy)benzaldehyde?
3-amino-4-(difluoromethoxy)benzaldehyde has a molecular weight of 187.15 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 82075273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).