2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde

C13H5F4NO3 — CID 102030733

IUPAC2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1c(F)c(F)c(-c2ccc([N+](=O)[O-])cc2)c(F)c1F
InChIInChI=1S/C13H5F4NO3/c14-10-8(5-19)11(15)13(17)9(12(10)16)6-1-3-7(4-2-6)18(20)21/h1-5H
InChIKeyPJZWAHFRCTXPHA-UHFFFAOYSA-N
MW299.18 g/mol
LogP3.63
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde

2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde (PubChem CID 102030733) has the molecular formula C13H5F4NO3 and a molecular weight of 299.18 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
PubChem CID102030733
Molecular FormulaC13H5F4NO3
Molecular Weight299.18 g/mol
Exact Mass299.02
IUPAC Name2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1c(F)c(F)c(-c2ccc([N+](=O)[O-])cc2)c(F)c1F
InChIInChI=1S/C13H5F4NO3/c14-10-8(5-19)11(15)13(17)9(12(10)16)6-1-3-7(4-2-6)18(20)21/h1-5H
InChIKeyPJZWAHFRCTXPHA-UHFFFAOYSA-N
XLogP3.63
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
CID 73129158
1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene
CID 102529934
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
CID 125484736
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
2,3,5,6-tetrafluoroterephthalaldehyde
CID 10420501
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline
CID 173249376
3-(4-nitrophenyl)benzaldehyde
CID 46193459
2-fluoro-6-methyl-4-nitrobenzaldehyde
CID 131125676
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde
CID 87405743

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde (CID 102030733) is 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde is O=Cc1c(F)c(F)c(-c2ccc([N+](=O)[O-])cc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde?
The InChIKey is PJZWAHFRCTXPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4NO3/c14-10-8(5-19)11(15)13(17)9(12(10)16)6-1-3-7(4-2-6)18(20)21/h1-5H.
What are the key properties of 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde?
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde has a molecular weight of 299.18 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 102030733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).