4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde

C15H9F5O2 — CID 156782366

IUPAC4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde
SMILESO=Cc1ccc(OC(F)F)c(Cc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H9F5O2/c16-11-6-13(18)12(17)5-9(11)4-10-3-8(7-21)1-2-14(10)22-15(19)20/h1-3,5-7,15H,4H2
InChIKeyLWAUNNKTMDXLBF-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.11
Rot. Bonds5

About 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde

4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde (PubChem CID 156782366) has the molecular formula C15H9F5O2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde
PubChem CID156782366
Molecular FormulaC15H9F5O2
Molecular Weight316.23 g/mol
Exact Mass316.05
IUPAC Name4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde
SMILESO=Cc1ccc(OC(F)F)c(Cc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H9F5O2/c16-11-6-13(18)12(17)5-9(11)4-10-3-8(7-21)1-2-14(10)22-15(19)20/h1-3,5-7,15H,4H2
InChIKeyLWAUNNKTMDXLBF-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.11
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-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde
CID 156782361
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
CID 118801726
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
3-[(4-chlorophenyl)methoxy]-4-(difluoromethoxy)benzaldehyde
CID 122475460
3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
CID 118831557
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
1-(difluoromethoxy)-4,5-difluoro-2-(fluoromethyl)benzene
CID 130980335

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde?
The IUPAC name of 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde (CID 156782366) is 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde.
What is the SMILES notation for 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde?
The canonical SMILES for 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde is O=Cc1ccc(OC(F)F)c(Cc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde?
The InChIKey is LWAUNNKTMDXLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O2/c16-11-6-13(18)12(17)5-9(11)4-10-3-8(7-21)1-2-14(10)22-15(19)20/h1-3,5-7,15H,4H2.
What are the key properties of 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde?
4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde has a molecular weight of 316.23 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde is sourced from PubChem (CID 156782366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).