methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate

C11H11BrFNO2 — CID 103241970

IUPACmethyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFNO2/c1-16-11(15)4-5-14-7-8-6-9(13)2-3-10(8)12/h2-6,14H,7H2,1H3/b5-4+
InChIKeyFGSMYENMVUBFLB-SNAWJCMRSA-N
MW288.12 g/mol
LogP2.36
Rot. Bonds4

About methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate

methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate (PubChem CID 103241970) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate
PubChem CID103241970
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Namemethyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFNO2/c1-16-11(15)4-5-14-7-8-6-9(13)2-3-10(8)12/h2-6,14H,7H2,1H3/b5-4+
InChIKeyFGSMYENMVUBFLB-SNAWJCMRSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
CID 99830556
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
3-[(2-bromo-5-fluorophenyl)methylamino]-4-methoxybenzamide
CID 103866343
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide
CID 131097698
(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 98875452
methyl N-[3-[(2-bromo-5-fluorophenyl)methylamino]phenyl]carbamate
CID 103866126

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate (CID 103241970) is methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate is COC(=O)/C=C/NCc1cc(F)ccc1Br.
What is the InChIKey of methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate?
The InChIKey is FGSMYENMVUBFLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-16-11(15)4-5-14-7-8-6-9(13)2-3-10(8)12/h2-6,14H,7H2,1H3/b5-4+.
What are the key properties of methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate?
methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate has a molecular weight of 288.12 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate is sourced from PubChem (CID 103241970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).