1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene

C15H22FNO4 — CID 174611948

IUPAC1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
SMILESCCCCOc1cc([N+](=O)[O-])c(C)c(OCCCC)c1F
InChIInChI=1S/C15H22FNO4/c1-4-6-8-20-13-10-12(17(18)19)11(3)15(14(13)16)21-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyURARZRAZLPNHIT-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.40
Rot. Bonds9

About 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene

1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene (PubChem CID 174611948) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
PubChem CID174611948
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
SMILESCCCCOc1cc([N+](=O)[O-])c(C)c(OCCCC)c1F
InChIInChI=1S/C15H22FNO4/c1-4-6-8-20-13-10-12(17(18)19)11(3)15(14(13)16)21-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyURARZRAZLPNHIT-UHFFFAOYSA-N
XLogP4.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.40
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

1,2-dibutoxy-3-fluoro-4-nitrobenzene
CID 174682537
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
CID 100951753
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene
CID 157107191
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene?
The IUPAC name of 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene (CID 174611948) is 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene?
The canonical SMILES for 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene is CCCCOc1cc([N+](=O)[O-])c(C)c(OCCCC)c1F.
What is the InChIKey of 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene?
The InChIKey is URARZRAZLPNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-4-6-8-20-13-10-12(17(18)19)11(3)15(14(13)16)21-9-7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene?
1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene has a molecular weight of 299.34 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene is sourced from PubChem (CID 174611948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).