heptyl 5-amino-2-bromo-4-fluorobenzoate

C14H19BrFNO2 — CID 63447062

IUPACheptyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCCCCCCCOC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-2-3-4-5-6-7-19-14(18)10-8-13(17)12(16)9-11(10)15/h8-9H,2-7,17H2,1H3
InChIKeyBWHXRWUFQGLAHY-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.30
Rot. Bonds7

About heptyl 5-amino-2-bromo-4-fluorobenzoate

heptyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 63447062) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is heptyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Nameheptyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID63447062
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nameheptyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCCCCCCCOC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-2-3-4-5-6-7-19-14(18)10-8-13(17)12(16)9-11(10)15/h8-9H,2-7,17H2,1H3
InChIKeyBWHXRWUFQGLAHY-UHFFFAOYSA-N
XLogP4.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
nonyl 4-amino-2-fluorobenzoate
CID 63450769
hexyl 2-amino-5-fluorobenzoate
CID 63447240
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
hexyl 2-amino-5-chlorobenzoate
CID 63447328
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244

Frequently Asked Questions

What is the IUPAC name of heptyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of heptyl 5-amino-2-bromo-4-fluorobenzoate (CID 63447062) is heptyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for heptyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for heptyl 5-amino-2-bromo-4-fluorobenzoate is CCCCCCCOC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of heptyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is BWHXRWUFQGLAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-2-3-4-5-6-7-19-14(18)10-8-13(17)12(16)9-11(10)15/h8-9H,2-7,17H2,1H3.
What are the key properties of heptyl 5-amino-2-bromo-4-fluorobenzoate?
heptyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 332.21 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 63447062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).