3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde

C19H9F5O — CID 86708833

IUPAC3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C19H9F5O/c20-15-5-10(9-25)1-3-13(15)11-2-4-14(16(21)6-11)12-7-17(22)19(24)18(23)8-12/h1-9H
InChIKeyRDUPENFHHYIZFD-UHFFFAOYSA-N
MW348.27 g/mol
LogP5.53
Rot. Bonds3

About 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde

3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde (PubChem CID 86708833) has the molecular formula C19H9F5O and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde
PubChem CID86708833
Molecular FormulaC19H9F5O
Molecular Weight348.27 g/mol
Exact Mass348.06
IUPAC Name3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C19H9F5O/c20-15-5-10(9-25)1-3-13(15)11-2-4-14(16(21)6-11)12-7-17(22)19(24)18(23)8-12/h1-9H
InChIKeyRDUPENFHHYIZFD-UHFFFAOYSA-N
XLogP5.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde
CID 61240453
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorobenzaldehyde
CID 163411255
3-fluoro-4-(3-fluoro-5-methylphenyl)benzaldehyde
CID 81447027
3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde
CID 81448027
3-(3,4-difluorophenyl)-4-fluorobenzaldehyde
CID 61033610
4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
CID 122500654
4-(2-fluoro-4-hydroxyphenyl)benzaldehyde
CID 52983987
2-(3,4,5-trifluorophenyl)benzaldehyde
CID 61240259
4-(4-cyclohexylphenyl)-3-fluorobenzaldehyde
CID 81431702
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
4-(2-benzyl-1-benzofuran-5-yl)-3-fluorobenzaldehyde
CID 58415370

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde?
The IUPAC name of 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde (CID 86708833) is 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde?
The InChIKey is RDUPENFHHYIZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F5O/c20-15-5-10(9-25)1-3-13(15)11-2-4-14(16(21)6-11)12-7-17(22)19(24)18(23)8-12/h1-9H.
What are the key properties of 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde?
3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde has a molecular weight of 348.27 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde is sourced from PubChem (CID 86708833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).