(Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide

C14H13BrF4N4O2 — CID 162586566

IUPAC(Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide
SMILES[H]/N=C/C(N)=C(/Br)C(=O)NCC(=O)NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H13BrF4N4O2/c15-12(10(21)4-20)13(25)23-6-11(24)22-5-7-1-2-9(16)8(3-7)14(17,18)19/h1-4,20H,5-6,21H2,(H,22,24)(H,23,25)/b12-10-,20-4+
InChIKeyRIZLQFFVVBBGAF-PQDGKHGDSA-N
MW425.18 g/mol
LogP1.79
Rot. Bonds6

About (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide

(Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide (PubChem CID 162586566) has the molecular formula C14H13BrF4N4O2 and a molecular weight of 425.18 g/mol. Its IUPAC name is (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide
PubChem CID162586566
Molecular FormulaC14H13BrF4N4O2
Molecular Weight425.18 g/mol
Exact Mass424.02
IUPAC Name(Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide
SMILES[H]/N=C/C(N)=C(/Br)C(=O)NCC(=O)NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H13BrF4N4O2/c15-12(10(21)4-20)13(25)23-6-11(24)22-5-7-1-2-9(16)8(3-7)14(17,18)19/h1-4,20H,5-6,21H2,(H,22,24)(H,23,25)/b12-10-,20-4+
InChIKeyRIZLQFFVVBBGAF-PQDGKHGDSA-N
XLogP1.79
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide?
The IUPAC name of (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide (CID 162586566) is (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide?
The canonical SMILES for (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide is [H]/N=C/C(N)=C(/Br)C(=O)NCC(=O)NCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide?
The InChIKey is RIZLQFFVVBBGAF-PQDGKHGDSA-N. The full InChI is InChI=1S/C14H13BrF4N4O2/c15-12(10(21)4-20)13(25)23-6-11(24)22-5-7-1-2-9(16)8(3-7)14(17,18)19/h1-4,20H,5-6,21H2,(H,22,24)(H,23,25)/b12-10-,20-4+.
What are the key properties of (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide?
(Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide has a molecular weight of 425.18 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-bromo-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-iminobut-2-enamide is sourced from PubChem (CID 162586566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).