(E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide

C16H22FNO — CID 881322

IUPAC(E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H22FNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+
InChIKeyJXYXHQLHYTUYIS-JXMROGBWSA-N
MW263.36 g/mol
LogP3.64
Rot. Bonds5

About (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 881322) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID881322
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name(E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H22FNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+
InChIKeyJXYXHQLHYTUYIS-JXMROGBWSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.64
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 (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 881322) is (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide is CC(C)C(NC(=O)/C=C/c1ccc(F)cc1)C(C)C.
What is the InChIKey of (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is JXYXHQLHYTUYIS-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22FNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+.
What are the key properties of (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 263.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-dimethylpentan-3-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 881322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).