2-bromo-2-(4-fluorophenyl)propanal

C9H8BrFO — CID 174941375

IUPAC2-bromo-2-(4-fluorophenyl)propanal
SMILESCC(Br)(C=O)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO/c1-9(10,6-12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyFPGITVFWHFMDTC-UHFFFAOYSA-N
MW231.06 g/mol
LogP2.63
Rot. Bonds2

About 2-bromo-2-(4-fluorophenyl)propanal

2-bromo-2-(4-fluorophenyl)propanal (PubChem CID 174941375) has the molecular formula C9H8BrFO and a molecular weight of 231.06 g/mol. Its IUPAC name is 2-bromo-2-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name2-bromo-2-(4-fluorophenyl)propanal
PubChem CID174941375
Molecular FormulaC9H8BrFO
Molecular Weight231.06 g/mol
Exact Mass229.97
IUPAC Name2-bromo-2-(4-fluorophenyl)propanal
SMILESCC(Br)(C=O)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO/c1-9(10,6-12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyFPGITVFWHFMDTC-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-2-(4-fluorophenyl)acetaldehyde
CID 87515928
1-fluoro-4-[2-(4-fluorophenyl)propan-2-yl]benzene
CID 22572271
2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal
CID 174317958
2-(4-fluorophenyl)propan-2-amine
CID 13025665
CID 87894107
CID 87894107
2-(4-fluorophenyl)propan-2-ol
CID 637733
3-(4-fluorophenyl)-2,2-dimethylpropanal
CID 12814764
1,1-difluoro-1-(4-fluorophenyl)propan-2-one
CID 83854791
1,4-difluorobenzene;formamide
CID 143654917
1,1-bis(4-fluorophenyl)ethylphosphonic acid
CID 66796812
2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal
CID 174738830
(1R)-1-(4-fluorophenyl)-1-iodoethanamine
CID 67127925

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-fluorophenyl)propanal?
The IUPAC name of 2-bromo-2-(4-fluorophenyl)propanal (CID 174941375) is 2-bromo-2-(4-fluorophenyl)propanal.
What is the SMILES notation for 2-bromo-2-(4-fluorophenyl)propanal?
The canonical SMILES for 2-bromo-2-(4-fluorophenyl)propanal is CC(Br)(C=O)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-2-(4-fluorophenyl)propanal?
The InChIKey is FPGITVFWHFMDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO/c1-9(10,6-12)7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of 2-bromo-2-(4-fluorophenyl)propanal?
2-bromo-2-(4-fluorophenyl)propanal has a molecular weight of 231.06 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-fluorophenyl)propanal is sourced from PubChem (CID 174941375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).