5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde

C10H7F4NO4 — CID 29004907

IUPAC5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(F)(F)C(F)F
InChIInChI=1S/C10H7F4NO4/c11-9(12)10(13,14)5-19-8-2-1-7(15(17)18)3-6(8)4-16/h1-4,9H,5H2
InChIKeyIXHPUNCMPNTHPS-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.69
Rot. Bonds6

About 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde

5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde (PubChem CID 29004907) has the molecular formula C10H7F4NO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
PubChem CID29004907
Molecular FormulaC10H7F4NO4
Molecular Weight281.16 g/mol
Exact Mass281.03
IUPAC Name5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(F)(F)C(F)F
InChIInChI=1S/C10H7F4NO4/c11-9(12)10(13,14)5-19-8-2-1-7(15(17)18)3-6(8)4-16/h1-4,9H,5H2
InChIKeyIXHPUNCMPNTHPS-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 21071395
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
3-chloro-4-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 78996104
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2,4-dinitro-6-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 15519290

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The IUPAC name of 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde (CID 29004907) is 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The canonical SMILES for 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCC(F)(F)C(F)F.
What is the InChIKey of 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The InChIKey is IXHPUNCMPNTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO4/c11-9(12)10(13,14)5-19-8-2-1-7(15(17)18)3-6(8)4-16/h1-4,9H,5H2.
What are the key properties of 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde has a molecular weight of 281.16 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde is sourced from PubChem (CID 29004907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).