4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde

C13H6F4O — CID 61240453

IUPAC4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(F)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H6F4O/c14-10-2-1-7(6-18)3-9(10)8-4-11(15)13(17)12(16)5-8/h1-6H
InChIKeyNQZMATLZYRHEQW-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.72
Rot. Bonds2

About 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde

4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde (PubChem CID 61240453) has the molecular formula C13H6F4O and a molecular weight of 254.18 g/mol. Its IUPAC name is 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde
PubChem CID61240453
Molecular FormulaC13H6F4O
Molecular Weight254.18 g/mol
Exact Mass254.04
IUPAC Name4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(F)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H6F4O/c14-10-2-1-7(6-18)3-9(10)8-4-11(15)13(17)12(16)5-8/h1-6H
InChIKeyNQZMATLZYRHEQW-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 53.72
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

1-Naphthaldehyde
CID 6195
3-Methylbenzaldehyde
CID 12105
4,4'-Difluorobenzophenone
CID 9582
(1,1'-Biphenyl)-4-carboxaldehyde
CID 76689
4-Fluorobenzaldehyde
CID 68023
4,4'-Difluorobenzil
CID 123072
3-(Trifluoromethyl)benzaldehyde
CID 67990
o-Fluorobenzaldehyde
CID 67970
Isophthalaldehyde
CID 34777
o-(Trifluoromethyl)benzaldehyde
CID 123067
3-Phenylbenzaldehyde
CID 121053
(1,1'-Biphenyl)-2,2'-dicarboxaldehyde
CID 14585

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde (CID 61240453) is 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde is O=Cc1ccc(F)c(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde?
The InChIKey is NQZMATLZYRHEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O/c14-10-2-1-7(6-18)3-9(10)8-4-11(15)13(17)12(16)5-8/h1-6H.
What are the key properties of 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde?
4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde has a molecular weight of 254.18 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 61240453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).