2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene

C14H20BrF — CID 106880046

IUPAC2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)CC(C)(C)C
InChIInChI=1S/C14H20BrF/c1-9-6-11(16)7-10(2)13(9)12(15)8-14(3,4)5/h6-7,12H,8H2,1-5H3
InChIKeyYJQDZGSKMAEHRP-UHFFFAOYSA-N
MW287.22 g/mol
LogP5.31
Rot. Bonds2

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

2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene (PubChem CID 106880046) has the molecular formula C14H20BrF and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene
PubChem CID106880046
Molecular FormulaC14H20BrF
Molecular Weight287.22 g/mol
Exact Mass286.07
IUPAC Name2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)CC(C)(C)C
InChIInChI=1S/C14H20BrF/c1-9-6-11(16)7-10(2)13(9)12(15)8-14(3,4)5/h6-7,12H,8H2,1-5H3
InChIKeyYJQDZGSKMAEHRP-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.22
LogP ≤ 55.31
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-(1-bromo-2,2-difluoroethyl)-5-fluoro-1,3-dimethylbenzene
CID 106880010
3,3,3-trifluoro-1-(4-fluoro-2,6-dimethylphenyl)-N-methylpropan-1-amine
CID 106877928
4-amino-4-(4-fluoro-2,6-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 106879109
1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447865
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880012
N-ethyl-1-(2-fluoro-4,6-dimethylphenyl)-3,3-dimethylbutan-1-amine
CID 106881531
1-(4-fluoro-2,6-dimethylphenyl)-N-methylpropan-1-amine
CID 106877539
2-[bromo-(2-bromo-5-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879985
(4-tert-butylphenyl)-(4-fluoro-2,6-dimethylphenyl)methanamine
CID 106877511
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene (CID 106880046) is 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Br)CC(C)(C)C.
What is the InChIKey of 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene?
The InChIKey is YJQDZGSKMAEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF/c1-9-6-11(16)7-10(2)13(9)12(15)8-14(3,4)5/h6-7,12H,8H2,1-5H3.
What are the key properties of 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene?
2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene has a molecular weight of 287.22 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3,3-dimethylbutyl)-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106880046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).