2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde

C22H26F2N2O7 — CID 157320094

IUPAC2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde
SMILESCCCCOC(OCCCC)c1cc(F)ccc1[N+](=O)[O-].O=Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22FNO4.C7H4FNO3/c1-3-5-9-20-15(21-10-6-4-2)13-11-12(16)7-8-14(13)17(18)19;8-6-1-2-7(9(11)12)5(3-6)4-10/h7-8,11,15H,3-6,9-10H2,1-2H3;1-4H
InChIKeyBEBDCJPCJIBGAD-UHFFFAOYSA-N
MW468.45 g/mol
LogP5.91
Rot. Bonds12

About 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde

2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde (PubChem CID 157320094) has the molecular formula C22H26F2N2O7 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde
PubChem CID157320094
Molecular FormulaC22H26F2N2O7
Molecular Weight468.45 g/mol
Exact Mass468.17
IUPAC Name2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde
SMILESCCCCOC(OCCCC)c1cc(F)ccc1[N+](=O)[O-].O=Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22FNO4.C7H4FNO3/c1-3-5-9-20-15(21-10-6-4-2)13-11-12(16)7-8-14(13)17(18)19;8-6-1-2-7(9(11)12)5(3-6)4-10/h7-8,11,15H,3-6,9-10H2,1-2H3;1-4H
InChIKeyBEBDCJPCJIBGAD-UHFFFAOYSA-N
XLogP5.91
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

butyl 3-formyl-4-nitrobenzoate
CID 91501661
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
5-(4-fluorobenzoyl)-2-nitrobenzaldehyde
CID 22405661
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687

Frequently Asked Questions

What is the IUPAC name of 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde?
The IUPAC name of 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde (CID 157320094) is 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde.
What is the SMILES notation for 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde?
The canonical SMILES for 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde is CCCCOC(OCCCC)c1cc(F)ccc1[N+](=O)[O-].O=Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde?
The InChIKey is BEBDCJPCJIBGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4.C7H4FNO3/c1-3-5-9-20-15(21-10-6-4-2)13-11-12(16)7-8-14(13)17(18)19;8-6-1-2-7(9(11)12)5(3-6)4-10/h7-8,11,15H,3-6,9-10H2,1-2H3;1-4H.
What are the key properties of 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde?
2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde has a molecular weight of 468.45 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde is sourced from PubChem (CID 157320094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).