N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide

C9H12FNO — CID 135220129

IUPACN-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide
SMILESC=C(C)/C=C(/NC(C)=O)C(=C)F
InChIInChI=1S/C9H12FNO/c1-6(2)5-9(7(3)10)11-8(4)12/h5H,1,3H2,2,4H3,(H,11,12)/b9-5+
InChIKeyWBIRPKKKZUOVSK-WEVVVXLNSA-N
MW169.20 g/mol
LogP2.07
Rot. Bonds3

About N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide

N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide (PubChem CID 135220129) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide
PubChem CID135220129
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC NameN-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide
SMILESC=C(C)/C=C(/NC(C)=O)C(=C)F
InChIInChI=1S/C9H12FNO/c1-6(2)5-9(7(3)10)11-8(4)12/h5H,1,3H2,2,4H3,(H,11,12)/b9-5+
InChIKeyWBIRPKKKZUOVSK-WEVVVXLNSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide?
The IUPAC name of N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide (CID 135220129) is N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide.
What is the SMILES notation for N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide?
The canonical SMILES for N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide is C=C(C)/C=C(/NC(C)=O)C(=C)F.
What is the InChIKey of N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide?
The InChIKey is WBIRPKKKZUOVSK-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H12FNO/c1-6(2)5-9(7(3)10)11-8(4)12/h5H,1,3H2,2,4H3,(H,11,12)/b9-5+.
What are the key properties of N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide?
N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide has a molecular weight of 169.20 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-fluoro-5-methylhexa-1,3,5-trien-3-yl]acetamide is sourced from PubChem (CID 135220129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).