3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde

C9H9FN2O — CID 144671351

IUPAC3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde
SMILESN/C=C\Nc1cc(F)cc(C=O)c1
InChIInChI=1S/C9H9FN2O/c10-8-3-7(6-13)4-9(5-8)12-2-1-11/h1-6,12H,11H2/b2-1-
InChIKeyBBLPMIDYSIHFOY-UPHRSURJSA-N
MW180.18 g/mol
LogP1.48
Rot. Bonds3

About 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde

3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde (PubChem CID 144671351) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde
PubChem CID144671351
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde
SMILESN/C=C\Nc1cc(F)cc(C=O)c1
InChIInChI=1S/C9H9FN2O/c10-8-3-7(6-13)4-9(5-8)12-2-1-11/h1-6,12H,11H2/b2-1-
InChIKeyBBLPMIDYSIHFOY-UPHRSURJSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde?
The IUPAC name of 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde (CID 144671351) is 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde?
The canonical SMILES for 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde is N/C=C\Nc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde?
The InChIKey is BBLPMIDYSIHFOY-UPHRSURJSA-N. The full InChI is InChI=1S/C9H9FN2O/c10-8-3-7(6-13)4-9(5-8)12-2-1-11/h1-6,12H,11H2/b2-1-.
What are the key properties of 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde?
3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde has a molecular weight of 180.18 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-aminoethenyl]amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 144671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).