(E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide

C12H10BrFN2O — CID 89281790

IUPAC(E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide
SMILESC#Cc1ccc(F)cc1CNC(=O)/C(Br)=C\N
InChIInChI=1S/C12H10BrFN2O/c1-2-8-3-4-10(14)5-9(8)7-16-12(17)11(13)6-15/h1,3-6H,7,15H2,(H,16,17)/b11-6+
InChIKeyHNROEVJFTBEVAH-IZZDOVSWSA-N
MW297.13 g/mol
LogP1.62
Rot. Bonds3

About (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide

(E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide (PubChem CID 89281790) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide
PubChem CID89281790
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name(E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide
SMILESC#Cc1ccc(F)cc1CNC(=O)/C(Br)=C\N
InChIInChI=1S/C12H10BrFN2O/c1-2-8-3-4-10(14)5-9(8)7-16-12(17)11(13)6-15/h1,3-6H,7,15H2,(H,16,17)/b11-6+
InChIKeyHNROEVJFTBEVAH-IZZDOVSWSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
3-amino-N-[(5-fluoro-2-methylphenyl)methyl]-2-oxopropanamide
CID 158545283
N'-[(2,4-difluorophenyl)methyl]oxamide
CID 115191832
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593
1-(2-ethynyl-4-fluorophenyl)-N-methylmethanamine
CID 130535155
3-amino-N-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxamide
CID 115161514
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
N,N'-bis[(2,5-difluorophenyl)methyl]-2-methylidenebutanediamide
CID 155513092
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
(Z)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 60557602
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide (CID 89281790) is (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide is C#Cc1ccc(F)cc1CNC(=O)/C(Br)=C\N.
What is the InChIKey of (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is HNROEVJFTBEVAH-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c1-2-8-3-4-10(14)5-9(8)7-16-12(17)11(13)6-15/h1,3-6H,7,15H2,(H,16,17)/b11-6+.
What are the key properties of (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide?
(E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 297.13 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-bromo-N-[(2-ethynyl-5-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 89281790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).