2-[3-(difluoromethyl)-5-nitrophenyl]propanal

C10H9F2NO3 — CID 134639697

IUPAC2-[3-(difluoromethyl)-5-nitrophenyl]propanal
SMILESCC(C=O)c1cc(C(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9F2NO3/c1-6(5-14)7-2-8(10(11)12)4-9(3-7)13(15)16/h2-6,10H,1H3
InChIKeyABUKXSRJFLQXCU-UHFFFAOYSA-N
MW229.18 g/mol
LogP2.83
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-nitrophenyl]propanal

2-[3-(difluoromethyl)-5-nitrophenyl]propanal (PubChem CID 134639697) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-nitrophenyl]propanal.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-nitrophenyl]propanal
PubChem CID134639697
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name2-[3-(difluoromethyl)-5-nitrophenyl]propanal
SMILESCC(C=O)c1cc(C(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9F2NO3/c1-6(5-14)7-2-8(10(11)12)4-9(3-7)13(15)16/h2-6,10H,1H3
InChIKeyABUKXSRJFLQXCU-UHFFFAOYSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 52.83
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

2-(3-methylsulfanyl-5-nitrophenyl)propanal
CID 134639656
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
CID 131287060
1-ethenyl-3-nitro-5-propan-2-ylbenzene
CID 118269518
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
2-(3,5-dichlorophenyl)propanal
CID 54061579
1-(3-chloro-5-nitrophenyl)ethanol
CID 139729439
2-(difluoromethyl)-6-methyl-4-nitropyridine
CID 118831929
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene
CID 126710075

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-nitrophenyl]propanal?
The IUPAC name of 2-[3-(difluoromethyl)-5-nitrophenyl]propanal (CID 134639697) is 2-[3-(difluoromethyl)-5-nitrophenyl]propanal.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-nitrophenyl]propanal?
The canonical SMILES for 2-[3-(difluoromethyl)-5-nitrophenyl]propanal is CC(C=O)c1cc(C(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-nitrophenyl]propanal?
The InChIKey is ABUKXSRJFLQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-6(5-14)7-2-8(10(11)12)4-9(3-7)13(15)16/h2-6,10H,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-nitrophenyl]propanal?
2-[3-(difluoromethyl)-5-nitrophenyl]propanal has a molecular weight of 229.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-nitrophenyl]propanal is sourced from PubChem (CID 134639697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).