(E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal

C9H12FNO — CID 153376162

IUPAC(E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal
SMILES[H]/N=C(C)/C(F)=C\C(C=O)=C(C)C
InChIInChI=1S/C9H12FNO/c1-6(2)8(5-12)4-9(10)7(3)11/h4-5,11H,1-3H3/b9-4+,11-7+
InChIKeyMCFWWHILCGRYDC-BFFNUNQPSA-N
MW169.20 g/mol
LogP2.41
Rot. Bonds3

About (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal

(E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal (PubChem CID 153376162) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal.

Molecular Properties

Compound Name(E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal
PubChem CID153376162
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name(E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal
SMILES[H]/N=C(C)/C(F)=C\C(C=O)=C(C)C
InChIInChI=1S/C9H12FNO/c1-6(2)8(5-12)4-9(10)7(3)11/h4-5,11H,1-3H3/b9-4+,11-7+
InChIKeyMCFWWHILCGRYDC-BFFNUNQPSA-N
XLogP2.41
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal?
The IUPAC name of (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal (CID 153376162) is (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal.
What is the SMILES notation for (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal?
The canonical SMILES for (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal is [H]/N=C(C)/C(F)=C\C(C=O)=C(C)C.
What is the InChIKey of (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal?
The InChIKey is MCFWWHILCGRYDC-BFFNUNQPSA-N. The full InChI is InChI=1S/C9H12FNO/c1-6(2)8(5-12)4-9(10)7(3)11/h4-5,11H,1-3H3/b9-4+,11-7+.
What are the key properties of (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal?
(E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal has a molecular weight of 169.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-5-imino-2-propan-2-ylidenehex-3-enal is sourced from PubChem (CID 153376162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).