4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde

C16H13BrF2O2 — CID 106264128

IUPAC4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H13BrF2O2/c1-9-5-11(7-20)6-10(2)16(9)21-8-12-14(18)4-3-13(17)15(12)19/h3-7H,8H2,1-2H3
InChIKeyCLLIDOSUMYLPFA-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.74
Rot. Bonds4

About 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde

4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde (PubChem CID 106264128) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde
PubChem CID106264128
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H13BrF2O2/c1-9-5-11(7-20)6-10(2)16(9)21-8-12-14(18)4-3-13(17)15(12)19/h3-7H,8H2,1-2H3
InChIKeyCLLIDOSUMYLPFA-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde 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

3,5-dibromo-4-[(2,6-difluorophenyl)methoxy]benzaldehyde
CID 107738201
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
4-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-difluorobenzaldehyde
CID 79884305
3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]benzaldehyde
CID 107738333
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
4-[(4-methoxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 28880560
1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264501
1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264502
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde (CID 106264128) is 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde?
The InChIKey is CLLIDOSUMYLPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c1-9-5-11(7-20)6-10(2)16(9)21-8-12-14(18)4-3-13(17)15(12)19/h3-7H,8H2,1-2H3.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde?
4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde has a molecular weight of 355.18 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 106264128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).