5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde

C9H7F2NO3 — CID 131287060

IUPAC5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
SMILESCc1c(C=O)cc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO3/c1-5-7(4-13)2-6(9(10)11)3-8(5)12(14)15/h2-4,9H,1H3
InChIKeyHYJDERBGUYBFNV-UHFFFAOYSA-N
MW215.16 g/mol
LogP2.65
Rot. Bonds3

About 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde

5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde (PubChem CID 131287060) has the molecular formula C9H7F2NO3 and a molecular weight of 215.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
PubChem CID131287060
Molecular FormulaC9H7F2NO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
SMILESCc1c(C=O)cc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO3/c1-5-7(4-13)2-6(9(10)11)3-8(5)12(14)15/h2-4,9H,1H3
InChIKeyHYJDERBGUYBFNV-UHFFFAOYSA-N
XLogP2.65
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
CID 172969737
5-(difluoromethyl)-3-nitropyridine-2-carbaldehyde
CID 130097976
3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
CID 171032273
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
6-(difluoromethyl)-2,3-dimethyl-4-nitropyridine
CID 130101216
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbaldehyde
CID 130088296
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
5-(difluoromethyl)-2,3-difluorobenzaldehyde
CID 84663702
2-[3-(difluoromethyl)-5-nitrophenyl]propanal
CID 134639697

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde?
The IUPAC name of 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde (CID 131287060) is 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde is Cc1c(C=O)cc(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde?
The InChIKey is HYJDERBGUYBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c1-5-7(4-13)2-6(9(10)11)3-8(5)12(14)15/h2-4,9H,1H3.
What are the key properties of 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde?
5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde has a molecular weight of 215.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde is sourced from PubChem (CID 131287060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).