2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial

C14H14FNO2 — CID 143930577

IUPAC2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial
SMILESC/C(=C/C=C(C=O)C=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-11(3-4-12(9-17)10-18)16(2)14-7-5-13(15)6-8-14/h3-10H,1-2H3/b11-3-
InChIKeyCQUYAPHNPGUVRX-JYOAFUTRSA-N
MW247.27 g/mol
LogP2.49
Rot. Bonds5

About 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial

2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial (PubChem CID 143930577) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial.

Molecular Properties

Compound Name2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial
PubChem CID143930577
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial
SMILESC/C(=C/C=C(C=O)C=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-11(3-4-12(9-17)10-18)16(2)14-7-5-13(15)6-8-14/h3-10H,1-2H3/b11-3-
InChIKeyCQUYAPHNPGUVRX-JYOAFUTRSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial?
The IUPAC name of 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial (CID 143930577) is 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial.
What is the SMILES notation for 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial?
The canonical SMILES for 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial is C/C(=C/C=C(C=O)C=O)N(C)c1ccc(F)cc1.
What is the InChIKey of 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial?
The InChIKey is CQUYAPHNPGUVRX-JYOAFUTRSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-11(3-4-12(9-17)10-18)16(2)14-7-5-13(15)6-8-14/h3-10H,1-2H3/b11-3-.
What are the key properties of 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial?
2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial has a molecular weight of 247.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(4-fluoro-N-methylanilino)but-2-enylidene]propanedial is sourced from PubChem (CID 143930577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).