ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate

C15H19FN2O2 — CID 89143159

IUPACethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate
SMILESC=C(/C=C(\N)c1ccc(F)cc1)N(C)CC(=O)OCC
InChIInChI=1S/C15H19FN2O2/c1-4-20-15(19)10-18(3)11(2)9-14(17)12-5-7-13(16)8-6-12/h5-9H,2,4,10,17H2,1,3H3/b14-9-
InChIKeyZGXLWXHPQLCLBT-ZROIWOOFSA-N
MW278.33 g/mol
LogP2.13
Rot. Bonds6

About ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate

ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate (PubChem CID 89143159) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate
PubChem CID89143159
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Nameethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate
SMILESC=C(/C=C(\N)c1ccc(F)cc1)N(C)CC(=O)OCC
InChIInChI=1S/C15H19FN2O2/c1-4-20-15(19)10-18(3)11(2)9-14(17)12-5-7-13(16)8-6-12/h5-9H,2,4,10,17H2,1,3H3/b14-9-
InChIKeyZGXLWXHPQLCLBT-ZROIWOOFSA-N
XLogP2.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate (CID 89143159) is ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate is C=C(/C=C(\N)c1ccc(F)cc1)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate?
The InChIKey is ZGXLWXHPQLCLBT-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-4-20-15(19)10-18(3)11(2)9-14(17)12-5-7-13(16)8-6-12/h5-9H,2,4,10,17H2,1,3H3/b14-9-.
What are the key properties of ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate?
ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate has a molecular weight of 278.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate is sourced from PubChem (CID 89143159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).