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

C14H14FNO — CID 3033181

IUPAC(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyCJRRJXTZRXMUPC-ZHACJKMWSA-N
MW231.27 g/mol
LogP2.37
Rot. Bonds3

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

(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide (PubChem CID 3033181) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide
PubChem CID3033181
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyCJRRJXTZRXMUPC-ZHACJKMWSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-ynylbut-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide (CID 3033181) is (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-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-ynylbut-2-enamide?
The InChIKey is CJRRJXTZRXMUPC-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H14FNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide?
(E)-3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide has a molecular weight of 231.27 g/mol, XLogP of 2.37, 3 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-ynylbut-2-enamide is sourced from PubChem (CID 3033181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).