1-butoxy-2-fluoro-4-nitrobenzene

C10H12FNO3 — CID 69029927

IUPAC1-butoxy-2-fluoro-4-nitrobenzene
SMILESCCCCOc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FNO3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyYIUNSWFTPUIDHX-UHFFFAOYSA-N
MW213.21 g/mol
LogP2.91
Rot. Bonds5

About 1-butoxy-2-fluoro-4-nitrobenzene

1-butoxy-2-fluoro-4-nitrobenzene (PubChem CID 69029927) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 1-butoxy-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-butoxy-2-fluoro-4-nitrobenzene
PubChem CID69029927
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name1-butoxy-2-fluoro-4-nitrobenzene
SMILESCCCCOc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FNO3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyYIUNSWFTPUIDHX-UHFFFAOYSA-N
XLogP2.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-butoxy-5-nitrophenol
CID 141158099
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-butoxy-2-fluoro-4-nitrobenzene (CID 69029927) is 1-butoxy-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-butoxy-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-butoxy-2-fluoro-4-nitrobenzene is CCCCOc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-butoxy-2-fluoro-4-nitrobenzene?
The InChIKey is YIUNSWFTPUIDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butoxy-2-fluoro-4-nitrobenzene?
1-butoxy-2-fluoro-4-nitrobenzene has a molecular weight of 213.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 69029927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).