cyanomethyl 2-bromo-4-fluorobenzoate

C9H5BrFNO2 — CID 146417221

IUPACcyanomethyl 2-bromo-4-fluorobenzoate
SMILESN#CCOC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C9H5BrFNO2/c10-8-5-6(11)1-2-7(8)9(13)14-4-3-12/h1-2,5H,4H2
InChIKeyKRZXGCBLTCYXII-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.27
Rot. Bonds2

About cyanomethyl 2-bromo-4-fluorobenzoate

cyanomethyl 2-bromo-4-fluorobenzoate (PubChem CID 146417221) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is cyanomethyl 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Namecyanomethyl 2-bromo-4-fluorobenzoate
PubChem CID146417221
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Namecyanomethyl 2-bromo-4-fluorobenzoate
SMILESN#CCOC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C9H5BrFNO2/c10-8-5-6(11)1-2-7(8)9(13)14-4-3-12/h1-2,5H,4H2
InChIKeyKRZXGCBLTCYXII-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxyethyl 2-bromo-4-fluorobenzoate
CID 78832548
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872
2-bromo-N-[3-(cyanomethoxy)phenyl]-4-fluorobenzamide
CID 43175442
cyanomethyl 2-amino-3,5-dibromobenzoate
CID 35646034
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
2-bromo-4-fluorobenzohydrazide
CID 16780865
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
CID 114978563
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-bromo-4-fluorobenzoate?
The IUPAC name of cyanomethyl 2-bromo-4-fluorobenzoate (CID 146417221) is cyanomethyl 2-bromo-4-fluorobenzoate.
What is the SMILES notation for cyanomethyl 2-bromo-4-fluorobenzoate?
The canonical SMILES for cyanomethyl 2-bromo-4-fluorobenzoate is N#CCOC(=O)c1ccc(F)cc1Br.
What is the InChIKey of cyanomethyl 2-bromo-4-fluorobenzoate?
The InChIKey is KRZXGCBLTCYXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-8-5-6(11)1-2-7(8)9(13)14-4-3-12/h1-2,5H,4H2.
What are the key properties of cyanomethyl 2-bromo-4-fluorobenzoate?
cyanomethyl 2-bromo-4-fluorobenzoate has a molecular weight of 258.05 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 146417221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).