5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde

C11H10F3NO4 — CID 115514030

IUPAC5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCCCC(F)(F)F
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)4-1-5-19-10-3-2-9(15(17)18)6-8(10)7-16/h2-3,6-7H,1,4-5H2
InChIKeyQJUFCLZVRYDZDD-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.13
Rot. Bonds6

About 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde

5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde (PubChem CID 115514030) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
PubChem CID115514030
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCCCC(F)(F)F
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)4-1-5-19-10-3-2-9(15(17)18)6-8(10)7-16/h2-3,6-7H,1,4-5H2
InChIKeyQJUFCLZVRYDZDD-UHFFFAOYSA-N
XLogP3.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64564855
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde?
The IUPAC name of 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde (CID 115514030) is 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde?
The canonical SMILES for 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCCCC(F)(F)F.
What is the InChIKey of 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde?
The InChIKey is QJUFCLZVRYDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)4-1-5-19-10-3-2-9(15(17)18)6-8(10)7-16/h2-3,6-7H,1,4-5H2.
What are the key properties of 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde?
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde has a molecular weight of 277.20 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde is sourced from PubChem (CID 115514030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).