1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate

C11H10BrFN2O2 — CID 62816153

IUPAC1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCCC(C#N)OC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H10BrFN2O2/c1-2-6(5-14)17-11(16)7-3-10(15)9(13)4-8(7)12/h3-4,6H,2,15H2,1H3
InChIKeyJCPBFSCTGVOFLS-UHFFFAOYSA-N
MW301.12 g/mol
LogP2.63
Rot. Bonds3

About 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate

1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62816153) has the molecular formula C11H10BrFN2O2 and a molecular weight of 301.12 g/mol. Its IUPAC name is 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62816153
Molecular FormulaC11H10BrFN2O2
Molecular Weight301.12 g/mol
Exact Mass299.99
IUPAC Name1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCCC(C#N)OC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H10BrFN2O2/c1-2-6(5-14)17-11(16)7-3-10(15)9(13)4-8(7)12/h3-4,6H,2,15H2,1H3
InChIKeyJCPBFSCTGVOFLS-UHFFFAOYSA-N
XLogP2.63
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
CID 55118575
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
5-amino-2-bromo-4-fluoro-N-pentan-3-ylbenzamide
CID 55118098
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
5-amino-2-bromo-4-fluoro-N-(3-methylpentan-2-yl)benzamide
CID 62816658

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate (CID 62816153) is 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate is CCC(C#N)OC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is JCPBFSCTGVOFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O2/c1-2-6(5-14)17-11(16)7-3-10(15)9(13)4-8(7)12/h3-4,6H,2,15H2,1H3.
What are the key properties of 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate?
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 301.12 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62816153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).