1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene

C12H16FNO3 — CID 66233603

IUPAC1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene
SMILESCC(C)(C)CCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H16FNO3/c1-12(2,3)7-8-17-10-6-4-5-9(13)11(10)14(15)16/h4-6H,7-8H2,1-3H3
InChIKeyOXWIMRDTEDKTTM-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.55
Rot. Bonds4

About 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene

1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene (PubChem CID 66233603) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene
PubChem CID66233603
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene
SMILESCC(C)(C)CCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H16FNO3/c1-12(2,3)7-8-17-10-6-4-5-9(13)11(10)14(15)16/h4-6H,7-8H2,1-3H3
InChIKeyOXWIMRDTEDKTTM-UHFFFAOYSA-N
XLogP3.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
CID 55101038
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-but-2-enoxy-3-fluoro-2-nitrobenzene
CID 76948199
1-[2-(3-fluoro-2-nitrophenoxy)ethyl]pyrrolidine
CID 62665257
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
1-[(4-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 65125963
1-fluoro-2-nitro-3-propan-2-yloxybenzene
CID 53255569
2-nitro-1,3-dioctoxybenzene
CID 537243
1-[(2-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 62664888
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene (CID 66233603) is 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene is CC(C)(C)CCOc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene?
The InChIKey is OXWIMRDTEDKTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-12(2,3)7-8-17-10-6-4-5-9(13)11(10)14(15)16/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene?
1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene has a molecular weight of 241.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene is sourced from PubChem (CID 66233603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).