4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene

C13H17BrF2 — CID 83141390

IUPAC4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
SMILESCC(C)(C)C(CBr)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17BrF2/c1-13(2,3)10(8-14)6-9-4-5-11(15)12(16)7-9/h4-5,7,10H,6,8H2,1-3H3
InChIKeyLFJPUHMKZKVYOU-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.56
Rot. Bonds3

About 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene

4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene (PubChem CID 83141390) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
PubChem CID83141390
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
SMILESCC(C)(C)C(CBr)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17BrF2/c1-13(2,3)10(8-14)6-9-4-5-11(15)12(16)7-9/h4-5,7,10H,6,8H2,1-3H3
InChIKeyLFJPUHMKZKVYOU-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83139263
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
CID 83143186
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534793
1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713006
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
1-(3,4-difluorophenyl)-3-methoxy-N,3-dimethylbutan-2-amine
CID 82922734
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811
3-[(3,4-difluorophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 82920845

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene?
The IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene (CID 83141390) is 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene is CC(C)(C)C(CBr)Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene?
The InChIKey is LFJPUHMKZKVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-13(2,3)10(8-14)6-9-4-5-11(15)12(16)7-9/h4-5,7,10H,6,8H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene?
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene has a molecular weight of 291.18 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene is sourced from PubChem (CID 83141390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).