4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde

C15H13BrFNO — CID 43364661

IUPAC4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde
SMILESCN(Cc1cccc(F)c1)c1cc(Br)ccc1C=O
InChIInChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-14(17)7-11)15-8-13(16)6-5-12(15)10-19/h2-8,10H,9H2,1H3
InChIKeyVODBXHZAYGDZET-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.04
Rot. Bonds4

About 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde

4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde (PubChem CID 43364661) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde
PubChem CID43364661
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde
SMILESCN(Cc1cccc(F)c1)c1cc(Br)ccc1C=O
InChIInChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-14(17)7-11)15-8-13(16)6-5-12(15)10-19/h2-8,10H,9H2,1H3
InChIKeyVODBXHZAYGDZET-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde?
The IUPAC name of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde (CID 43364661) is 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde is CN(Cc1cccc(F)c1)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde?
The InChIKey is VODBXHZAYGDZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c1-18(9-11-3-2-4-14(17)7-11)15-8-13(16)6-5-12(15)10-19/h2-8,10H,9H2,1H3.
What are the key properties of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde?
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde has a molecular weight of 322.18 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzaldehyde is sourced from PubChem (CID 43364661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).