2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde

C13H6F3NO3 — CID 176730094

IUPAC2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6F3NO3/c14-10-3-9(4-11(15)13(10)16)7-1-2-8(6-18)12(5-7)17(19)20/h1-6H
InChIKeyPCCJZGLGEHMVSV-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.49
Rot. Bonds3

About 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde

2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde (PubChem CID 176730094) has the molecular formula C13H6F3NO3 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde
PubChem CID176730094
Molecular FormulaC13H6F3NO3
Molecular Weight281.19 g/mol
Exact Mass281.03
IUPAC Name2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6F3NO3/c14-10-3-9(4-11(15)13(10)16)7-1-2-8(6-18)12(5-7)17(19)20/h1-6H
InChIKeyPCCJZGLGEHMVSV-UHFFFAOYSA-N
XLogP3.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde
CID 172650737
4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
CID 176730070
4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde
CID 176730065
4-(2-chloro-5-fluorophenyl)-2-nitrobenzaldehyde
CID 176730068
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
5-(3,5-dichlorophenyl)-2-nitrobenzaldehyde
CID 176548411
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
CID 172650735
3-nitronaphthalene-2-carbaldehyde
CID 12069028
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
4-(4-methoxy-2-pyridinyl)-2-nitrobenzaldehyde
CID 18667545
4-(3,4-difluorophenyl)-2-hydroxybenzaldehyde
CID 53220375

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde?
The IUPAC name of 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde (CID 176730094) is 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde?
The canonical SMILES for 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde is O=Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde?
The InChIKey is PCCJZGLGEHMVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO3/c14-10-3-9(4-11(15)13(10)16)7-1-2-8(6-18)12(5-7)17(19)20/h1-6H.
What are the key properties of 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde?
2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde has a molecular weight of 281.19 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 176730094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).