(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide

C13H16FNO — CID 68978786

IUPAC(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide
SMILESC=CC[C@H](C(=O)NCC)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c1-3-5-12(13(16)15-4-2)10-6-8-11(14)9-7-10/h3,6-9,12H,1,4-5H2,2H3,(H,15,16)/t12-/m0/s1
InChIKeyLEUIVIFBXBFVKH-LBPRGKRZSA-N
MW221.27 g/mol
LogP2.62
Rot. Bonds5

About (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide

(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide (PubChem CID 68978786) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide
PubChem CID68978786
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide
SMILESC=CC[C@H](C(=O)NCC)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c1-3-5-12(13(16)15-4-2)10-6-8-11(14)9-7-10/h3,6-9,12H,1,4-5H2,2H3,(H,15,16)/t12-/m0/s1
InChIKeyLEUIVIFBXBFVKH-LBPRGKRZSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide?
The IUPAC name of (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide (CID 68978786) is (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide.
What is the SMILES notation for (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide?
The canonical SMILES for (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide is C=CC[C@H](C(=O)NCC)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide?
The InChIKey is LEUIVIFBXBFVKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-5-12(13(16)15-4-2)10-6-8-11(14)9-7-10/h3,6-9,12H,1,4-5H2,2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide?
(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide has a molecular weight of 221.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide is sourced from PubChem (CID 68978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).