methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate

C17H15BrFNO2 — CID 123495661

IUPACmethyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO2/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h2-10,20H,11H2,1H3
InChIKeyFVNIWAQCKWLAFT-UHFFFAOYSA-N
MW364.21 g/mol
LogP4.39
Rot. Bonds5

About methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate

methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate (PubChem CID 123495661) has the molecular formula C17H15BrFNO2 and a molecular weight of 364.21 g/mol. Its IUPAC name is methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate
PubChem CID123495661
Molecular FormulaC17H15BrFNO2
Molecular Weight364.21 g/mol
Exact Mass363.03
IUPAC Namemethyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO2/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h2-10,20H,11H2,1H3
InChIKeyFVNIWAQCKWLAFT-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate (CID 123495661) is methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(NCc2ccc(Br)cc2F)c1.
What is the InChIKey of methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is FVNIWAQCKWLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO2/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h2-10,20H,11H2,1H3.
What are the key properties of methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate?
methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 364.21 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-bromo-2-fluorophenyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 123495661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).