N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide

C14H18FNO — CID 78911777

IUPACN-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide
SMILESCC=CC(=O)NC(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H18FNO/c1-4-5-13(17)16-14(10(2)3)11-6-8-12(15)9-7-11/h4-10,14H,1-3H3,(H,16,17)
InChIKeyMPKRRHGFZGETNQ-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.22
Rot. Bonds4

About N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide

N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide (PubChem CID 78911777) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide
PubChem CID78911777
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide
SMILESCC=CC(=O)NC(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H18FNO/c1-4-5-13(17)16-14(10(2)3)11-6-8-12(15)9-7-11/h4-10,14H,1-3H3,(H,16,17)
InChIKeyMPKRRHGFZGETNQ-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.22
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-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide (CID 78911777) is N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide is CC=CC(=O)NC(c1ccc(F)cc1)C(C)C.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide?
The InChIKey is MPKRRHGFZGETNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-4-5-13(17)16-14(10(2)3)11-6-8-12(15)9-7-11/h4-10,14H,1-3H3,(H,16,17).
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide?
N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide has a molecular weight of 235.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methylpropyl]but-2-enamide is sourced from PubChem (CID 78911777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).