N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide

C9H10FNO2 — CID 143657563

IUPACN-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide
SMILESC=C/C=C(/NC(=O)CC=O)C(=C)F
InChIInChI=1S/C9H10FNO2/c1-3-4-8(7(2)10)11-9(13)5-6-12/h3-4,6H,1-2,5H2,(H,11,13)/b8-4+
InChIKeyCGJBHLCJWFPYKI-XBXARRHUSA-N
MW183.18 g/mol
LogP1.24
Rot. Bonds5

About N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide

N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide (PubChem CID 143657563) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide
PubChem CID143657563
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC NameN-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide
SMILESC=C/C=C(/NC(=O)CC=O)C(=C)F
InChIInChI=1S/C9H10FNO2/c1-3-4-8(7(2)10)11-9(13)5-6-12/h3-4,6H,1-2,5H2,(H,11,13)/b8-4+
InChIKeyCGJBHLCJWFPYKI-XBXARRHUSA-N
XLogP1.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide?
The IUPAC name of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide (CID 143657563) is N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide.
What is the SMILES notation for N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide?
The canonical SMILES for N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide is C=C/C=C(/NC(=O)CC=O)C(=C)F.
What is the InChIKey of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide?
The InChIKey is CGJBHLCJWFPYKI-XBXARRHUSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-3-4-8(7(2)10)11-9(13)5-6-12/h3-4,6H,1-2,5H2,(H,11,13)/b8-4+.
What are the key properties of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide?
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide has a molecular weight of 183.18 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide is sourced from PubChem (CID 143657563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).