1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene

C13H17BrFNO3 — CID 55217037

IUPAC1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCOc1cc(C(C(C)C)C(C)Br)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17BrFNO3/c1-7(2)13(8(3)14)9-5-12(19-4)10(15)6-11(9)16(17)18/h5-8,13H,1-4H3
InChIKeyZIGKHIXSBOFFIC-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.27
Rot. Bonds5

About 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene

1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene (PubChem CID 55217037) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
PubChem CID55217037
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Name1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCOc1cc(C(C(C)C)C(C)Br)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17BrFNO3/c1-7(2)13(8(3)14)9-5-12(19-4)10(15)6-11(9)16(17)18/h5-8,13H,1-4H3
InChIKeyZIGKHIXSBOFFIC-UHFFFAOYSA-N
XLogP4.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.27
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

3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63599420
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene
CID 19094713
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
The IUPAC name of 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene (CID 55217037) is 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene is COc1cc(C(C(C)C)C(C)Br)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
The InChIKey is ZIGKHIXSBOFFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-7(2)13(8(3)14)9-5-12(19-4)10(15)6-11(9)16(17)18/h5-8,13H,1-4H3.
What are the key properties of 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene?
1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene has a molecular weight of 334.19 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene is sourced from PubChem (CID 55217037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).