1,2-dibutoxy-3-fluoro-4-nitrobenzene

C14H20FNO4 — CID 174682537

IUPAC1,2-dibutoxy-3-fluoro-4-nitrobenzene
SMILESCCCCOc1ccc([N+](=O)[O-])c(F)c1OCCCC
InChIInChI=1S/C14H20FNO4/c1-3-5-9-19-12-8-7-11(16(17)18)13(15)14(12)20-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyBCIWAVLCGAQDAE-UHFFFAOYSA-N
MW285.31 g/mol
LogP4.09
Rot. Bonds9

About 1,2-dibutoxy-3-fluoro-4-nitrobenzene

1,2-dibutoxy-3-fluoro-4-nitrobenzene (PubChem CID 174682537) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1,2-dibutoxy-3-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1,2-dibutoxy-3-fluoro-4-nitrobenzene
PubChem CID174682537
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name1,2-dibutoxy-3-fluoro-4-nitrobenzene
SMILESCCCCOc1ccc([N+](=O)[O-])c(F)c1OCCCC
InChIInChI=1S/C14H20FNO4/c1-3-5-9-19-12-8-7-11(16(17)18)13(15)14(12)20-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyBCIWAVLCGAQDAE-UHFFFAOYSA-N
XLogP4.09
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
CID 174611948
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutoxy-3-fluoro-4-nitrobenzene?
The IUPAC name of 1,2-dibutoxy-3-fluoro-4-nitrobenzene (CID 174682537) is 1,2-dibutoxy-3-fluoro-4-nitrobenzene.
What is the SMILES notation for 1,2-dibutoxy-3-fluoro-4-nitrobenzene?
The canonical SMILES for 1,2-dibutoxy-3-fluoro-4-nitrobenzene is CCCCOc1ccc([N+](=O)[O-])c(F)c1OCCCC.
What is the InChIKey of 1,2-dibutoxy-3-fluoro-4-nitrobenzene?
The InChIKey is BCIWAVLCGAQDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4/c1-3-5-9-19-12-8-7-11(16(17)18)13(15)14(12)20-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 1,2-dibutoxy-3-fluoro-4-nitrobenzene?
1,2-dibutoxy-3-fluoro-4-nitrobenzene has a molecular weight of 285.31 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutoxy-3-fluoro-4-nitrobenzene is sourced from PubChem (CID 174682537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).