2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde

C10H11BrFNO — CID 116908699

IUPAC2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde
SMILESCN(C)C(C=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H11BrFNO/c1-13(2)10(6-14)8-5-7(11)3-4-9(8)12/h3-6,10H,1-2H3
InChIKeyPNFJBGQSSSSBQU-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.39
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde

2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde (PubChem CID 116908699) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde
PubChem CID116908699
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde
SMILESCN(C)C(C=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H11BrFNO/c1-13(2)10(6-14)8-5-7(11)3-4-9(8)12/h3-6,10H,1-2H3
InChIKeyPNFJBGQSSSSBQU-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.39
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 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde (CID 116908699) is 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde is CN(C)C(C=O)c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde?
The InChIKey is PNFJBGQSSSSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO/c1-13(2)10(6-14)8-5-7(11)3-4-9(8)12/h3-6,10H,1-2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde?
2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde has a molecular weight of 260.11 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde is sourced from PubChem (CID 116908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).