1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene

C14H20BrFO2 — CID 63447865

IUPAC1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)CC(C)(C)C)cc1OC
InChIInChI=1S/C14H20BrFO2/c1-14(2,3)8-10(15)9-6-12(17-4)13(18-5)7-11(9)16/h6-7,10H,8H2,1-5H3
InChIKeyAZDGUAOLFXIRMS-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.72
Rot. Bonds4

About 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene

1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene (PubChem CID 63447865) has the molecular formula C14H20BrFO2 and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
PubChem CID63447865
Molecular FormulaC14H20BrFO2
Molecular Weight319.21 g/mol
Exact Mass318.06
IUPAC Name1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)CC(C)(C)C)cc1OC
InChIInChI=1S/C14H20BrFO2/c1-14(2,3)8-10(15)9-6-12(17-4)13(18-5)7-11(9)16/h6-7,10H,8H2,1-5H3
InChIKeyAZDGUAOLFXIRMS-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4,5-dimethoxyphenyl)-N,3,3-trimethylbutan-1-amine
CID 55125060
1-(1-bromohexyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447638
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
1-(2-fluoro-4,5-dimethoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 62867797
1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447999
1-(2-fluoro-4,5-dimethoxyphenyl)-N,2,2-trimethylbutan-1-amine
CID 62866754
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene?
The IUPAC name of 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene (CID 63447865) is 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene?
The canonical SMILES for 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene is COc1cc(F)c(C(Br)CC(C)(C)C)cc1OC.
What is the InChIKey of 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene?
The InChIKey is AZDGUAOLFXIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO2/c1-14(2,3)8-10(15)9-6-12(17-4)13(18-5)7-11(9)16/h6-7,10H,8H2,1-5H3.
What are the key properties of 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene?
1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene has a molecular weight of 319.21 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene is sourced from PubChem (CID 63447865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).