1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate

C22H21BrF2N2O4 — CID 157271805

IUPAC1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate
SMILESFc1cccc(Br)c1.[C-]#[N+]C(C(=O)OCC)c1cccc(F)c1.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C11H10FNO2.C6H4BrF.C5H7NO2/c1-3-15-11(14)10(13-2)8-5-4-6-9(12)7-8;7-5-2-1-3-6(8)4-5;1-3-8-5(7)4-6-2/h4-7,10H,3H2,1H3;1-4H;3-4H2,1H3
InChIKeyAYPXVSFQVPWGAB-UHFFFAOYSA-N
MW495.32 g/mol
LogP5.41
Rot. Bonds5

About 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate

1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate (PubChem CID 157271805) has the molecular formula C22H21BrF2N2O4 and a molecular weight of 495.32 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate.

Molecular Properties

Compound Name1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate
PubChem CID157271805
Molecular FormulaC22H21BrF2N2O4
Molecular Weight495.32 g/mol
Exact Mass494.07
IUPAC Name1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate
SMILESFc1cccc(Br)c1.[C-]#[N+]C(C(=O)OCC)c1cccc(F)c1.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C11H10FNO2.C6H4BrF.C5H7NO2/c1-3-15-11(14)10(13-2)8-5-4-6-9(12)7-8;7-5-2-1-3-6(8)4-5;1-3-8-5(7)4-6-2/h4-7,10H,3H2,1H3;1-4H;3-4H2,1H3
InChIKeyAYPXVSFQVPWGAB-UHFFFAOYSA-N
XLogP5.41
TPSA61.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
ethyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-(3-fluorophenyl)acetate
CID 170644985
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate?
The IUPAC name of 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate (CID 157271805) is 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate.
What is the SMILES notation for 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate?
The canonical SMILES for 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate is Fc1cccc(Br)c1.[C-]#[N+]C(C(=O)OCC)c1cccc(F)c1.[C-]#[N+]CC(=O)OCC.
What is the InChIKey of 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate?
The InChIKey is AYPXVSFQVPWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2.C6H4BrF.C5H7NO2/c1-3-15-11(14)10(13-2)8-5-4-6-9(12)7-8;7-5-2-1-3-6(8)4-5;1-3-8-5(7)4-6-2/h4-7,10H,3H2,1H3;1-4H;3-4H2,1H3.
What are the key properties of 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate?
1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate has a molecular weight of 495.32 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate is sourced from PubChem (CID 157271805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).