N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide

C12H20FNO — CID 123653736

IUPACN-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)NC(=CCC)CC(C)F
InChIInChI=1S/C12H20FNO/c1-5-7-11(8-10(4)13)14-12(15)9(3)6-2/h6-7,10H,5,8H2,1-4H3,(H,14,15)
InChIKeyPKBAUEPAMYRFSL-UHFFFAOYSA-N
MW213.30 g/mol
LogP3.11
Rot. Bonds5

About N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide

N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide (PubChem CID 123653736) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide.

Molecular Properties

Compound NameN-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide
PubChem CID123653736
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC NameN-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)NC(=CCC)CC(C)F
InChIInChI=1S/C12H20FNO/c1-5-7-11(8-10(4)13)14-12(15)9(3)6-2/h6-7,10H,5,8H2,1-4H3,(H,14,15)
InChIKeyPKBAUEPAMYRFSL-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide?
The IUPAC name of N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide (CID 123653736) is N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide.
What is the SMILES notation for N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide?
The canonical SMILES for N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide is CC=C(C)C(=O)NC(=CCC)CC(C)F.
What is the InChIKey of N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide?
The InChIKey is PKBAUEPAMYRFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-7-11(8-10(4)13)14-12(15)9(3)6-2/h6-7,10H,5,8H2,1-4H3,(H,14,15).
What are the key properties of N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide?
N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide has a molecular weight of 213.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluorohept-3-en-4-yl)-2-methylbut-2-enamide is sourced from PubChem (CID 123653736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).