3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde

C15H12BrFO — CID 87195663

IUPAC3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde
SMILESCc1c(Br)cc(C=O)cc1Cc1cccc(F)c1
InChIInChI=1S/C15H12BrFO/c1-10-13(6-12(9-18)8-15(10)16)5-11-3-2-4-14(17)7-11/h2-4,6-9H,5H2,1H3
InChIKeySDBFXAWTUIGKOB-UHFFFAOYSA-N
MW307.16 g/mol
LogP4.30
Rot. Bonds3

About 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde

3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde (PubChem CID 87195663) has the molecular formula C15H12BrFO and a molecular weight of 307.16 g/mol. Its IUPAC name is 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde
PubChem CID87195663
Molecular FormulaC15H12BrFO
Molecular Weight307.16 g/mol
Exact Mass306.01
IUPAC Name3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde
SMILESCc1c(Br)cc(C=O)cc1Cc1cccc(F)c1
InChIInChI=1S/C15H12BrFO/c1-10-13(6-12(9-18)8-15(10)16)5-11-3-2-4-14(17)7-11/h2-4,6-9H,5H2,1H3
InChIKeySDBFXAWTUIGKOB-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-3-[(3-fluorophenyl)methyl]-2-methylaniline
CID 157020701
2-[(3-fluorophenyl)methyl]-5-methylaniline
CID 105468725
N-ethyl-N'-[5-fluoro-3-[(3-fluorophenyl)methyl]-2-methylphenyl]-N-methylmethanimidamide
CID 154647678
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
N-ethylethanamine;3-fluorobenzaldehyde
CID 18958425
6-[(3-fluorophenyl)methyl-methylamino]-5-methylpyridine-3-carbaldehyde
CID 80638492
5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 142402108
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
acetaldehyde;1,3-difluorobenzene
CID 160854263
1-(2-bromo-5-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 62621730

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde?
The IUPAC name of 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde (CID 87195663) is 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde.
What is the SMILES notation for 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde?
The canonical SMILES for 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde is Cc1c(Br)cc(C=O)cc1Cc1cccc(F)c1.
What is the InChIKey of 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde?
The InChIKey is SDBFXAWTUIGKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO/c1-10-13(6-12(9-18)8-15(10)16)5-11-3-2-4-14(17)7-11/h2-4,6-9H,5H2,1H3.
What are the key properties of 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde?
3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde has a molecular weight of 307.16 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-fluorophenyl)methyl]-4-methylbenzaldehyde is sourced from PubChem (CID 87195663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).