3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde

C18H17BrF2O2 — CID 87647568

IUPAC3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde
SMILESCCCCc1cc(F)cc(C=O)c1.O=Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H13FO.C7H4BrFO/c1-2-3-4-9-5-10(8-13)7-11(12)6-9;8-6-1-5(4-10)2-7(9)3-6/h5-8H,2-4H2,1H3;1-4H
InChIKeyCTOUWROBGVFXAO-UHFFFAOYSA-N
MW383.23 g/mol
LogP5.38
Rot. Bonds5

About 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde

3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde (PubChem CID 87647568) has the molecular formula C18H17BrF2O2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde
PubChem CID87647568
Molecular FormulaC18H17BrF2O2
Molecular Weight383.23 g/mol
Exact Mass382.04
IUPAC Name3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde
SMILESCCCCc1cc(F)cc(C=O)c1.O=Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H13FO.C7H4BrFO/c1-2-3-4-9-5-10(8-13)7-11(12)6-9;8-6-1-5(4-10)2-7(9)3-6/h5-8H,2-4H2,1H3;1-4H
InChIKeyCTOUWROBGVFXAO-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde?
The IUPAC name of 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde (CID 87647568) is 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde.
What is the SMILES notation for 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde?
The canonical SMILES for 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde is CCCCc1cc(F)cc(C=O)c1.O=Cc1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde?
The InChIKey is CTOUWROBGVFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO.C7H4BrFO/c1-2-3-4-9-5-10(8-13)7-11(12)6-9;8-6-1-5(4-10)2-7(9)3-6/h5-8H,2-4H2,1H3;1-4H.
What are the key properties of 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde?
3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde has a molecular weight of 383.23 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluorobenzaldehyde;3-butyl-5-fluorobenzaldehyde is sourced from PubChem (CID 87647568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).