2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene

C12H15BrFNO3 — CID 65011554

IUPAC2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
SMILESCCCC(CBr)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFNO3/c1-2-3-9(7-13)8-18-12-6-10(14)4-5-11(12)15(16)17/h4-6,9H,2-3,7-8H2,1H3
InChIKeyPJAWZMZNDXIMTH-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.92
Rot. Bonds7

About 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene

2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene (PubChem CID 65011554) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
PubChem CID65011554
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
SMILESCCCC(CBr)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFNO3/c1-2-3-9(7-13)8-18-12-6-10(14)4-5-11(12)15(16)17/h4-6,9H,2-3,7-8H2,1H3
InChIKeyPJAWZMZNDXIMTH-UHFFFAOYSA-N
XLogP3.92
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-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

2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
CID 64995469
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene
CID 65010768
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene (CID 65011554) is 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene is CCCC(CBr)COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene?
The InChIKey is PJAWZMZNDXIMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-2-3-9(7-13)8-18-12-6-10(14)4-5-11(12)15(16)17/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene?
2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene has a molecular weight of 320.16 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 65011554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).