4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde

C13H8ClFN2O3 — CID 78907019

IUPAC4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClFN2O3/c14-10-6-9(2-3-11(10)15)16-12-4-1-8(7-18)5-13(12)17(19)20/h1-7,16H
InChIKeyMMHWMWBFZGGJGW-UHFFFAOYSA-N
MW294.67 g/mol
LogP3.94
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde

4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde (PubChem CID 78907019) has the molecular formula C13H8ClFN2O3 and a molecular weight of 294.67 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
PubChem CID78907019
Molecular FormulaC13H8ClFN2O3
Molecular Weight294.67 g/mol
Exact Mass294.02
IUPAC Name4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClFN2O3/c14-10-6-9(2-3-11(10)15)16-12-4-1-8(7-18)5-13(12)17(19)20/h1-7,16H
InChIKeyMMHWMWBFZGGJGW-UHFFFAOYSA-N
XLogP3.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
CID 66110072
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinolin-4-amine
CID 161322524
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde (CID 78907019) is 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde is O=Cc1ccc(Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde?
The InChIKey is MMHWMWBFZGGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O3/c14-10-6-9(2-3-11(10)15)16-12-4-1-8(7-18)5-13(12)17(19)20/h1-7,16H.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde?
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde has a molecular weight of 294.67 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde is sourced from PubChem (CID 78907019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).