1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene

C11H12BrF2NO3 — CID 64995469

IUPAC1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
SMILESCCC(CBr)COc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12BrF2NO3/c1-2-7(5-12)6-18-11-4-8(13)10(15(16)17)3-9(11)14/h3-4,7H,2,5-6H2,1H3
InChIKeyDHCOTVPFPSXWDW-UHFFFAOYSA-N
MW324.12 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene

1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene (PubChem CID 64995469) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
PubChem CID64995469
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC Name1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
SMILESCCC(CBr)COc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12BrF2NO3/c1-2-7(5-12)6-18-11-4-8(13)10(15(16)17)3-9(11)14/h3-4,7H,2,5-6H2,1H3
InChIKeyDHCOTVPFPSXWDW-UHFFFAOYSA-N
XLogP3.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 53.67
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'}

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Related Compounds

ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
CID 65011554
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene (CID 64995469) is 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene is CCC(CBr)COc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene?
The InChIKey is DHCOTVPFPSXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c1-2-7(5-12)6-18-11-4-8(13)10(15(16)17)3-9(11)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene?
1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene has a molecular weight of 324.12 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene is sourced from PubChem (CID 64995469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).