ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate

C14H12BrF4NO3 — CID 10386134

IUPACethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C14H12BrF4NO3/c1-4-23-14(22)6(5-20(2)3)13(21)7-9(16)11(18)8(15)12(19)10(7)17/h5H,4H2,1-3H3/b6-5-
InChIKeyPIFHSWAOLZYGOV-WAYWQWQTSA-N
MW398.15 g/mol
LogP3.20
Rot. Bonds5

About ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 10386134) has the molecular formula C14H12BrF4NO3 and a molecular weight of 398.15 g/mol. Its IUPAC name is ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID10386134
Molecular FormulaC14H12BrF4NO3
Molecular Weight398.15 g/mol
Exact Mass396.99
IUPAC Nameethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C14H12BrF4NO3/c1-4-23-14(22)6(5-20(2)3)13(21)7-9(16)11(18)8(15)12(19)10(7)17/h5H,4H2,1-3H3/b6-5-
InChIKeyPIFHSWAOLZYGOV-WAYWQWQTSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.15
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 10386134) is ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is PIFHSWAOLZYGOV-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H12BrF4NO3/c1-4-23-14(22)6(5-20(2)3)13(21)7-9(16)11(18)8(15)12(19)10(7)17/h5H,4H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 398.15 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 10386134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).