(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide

C14H16FNO — CID 3033176

IUPAC(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide
SMILESC=CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h4-8H,1,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyKLVNOTXOIZUNRN-ZHACJKMWSA-N
MW233.29 g/mol
LogP2.92
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide

(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide (PubChem CID 3033176) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide
PubChem CID3033176
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide
SMILESC=CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h4-8H,1,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyKLVNOTXOIZUNRN-ZHACJKMWSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide (CID 3033176) is (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide is C=CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
The InChIKey is KLVNOTXOIZUNRN-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16FNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h4-8H,1,9H2,2-3H3,(H,16,17)/b11-10+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide has a molecular weight of 233.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide is sourced from PubChem (CID 3033176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).