4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane

C9H17BrF2 — CID 165446111

IUPAC4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane
SMILESCC(C)C(C)(CBr)CC(C)(F)F
InChIInChI=1S/C9H17BrF2/c1-7(2)8(3,6-10)5-9(4,11)12/h7H,5-6H2,1-4H3
InChIKeyJERAAFNEGUIDKS-UHFFFAOYSA-N
MW243.13 g/mol
LogP4.09
Rot. Bonds4

About 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane

4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane (PubChem CID 165446111) has the molecular formula C9H17BrF2 and a molecular weight of 243.13 g/mol. Its IUPAC name is 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane.

Molecular Properties

Compound Name4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane
PubChem CID165446111
Molecular FormulaC9H17BrF2
Molecular Weight243.13 g/mol
Exact Mass242.05
IUPAC Name4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane
SMILESCC(C)C(C)(CBr)CC(C)(F)F
InChIInChI=1S/C9H17BrF2/c1-7(2)8(3,6-10)5-9(4,11)12/h7H,5-6H2,1-4H3
InChIKeyJERAAFNEGUIDKS-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 54.09
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

3-(bromomethyl)-1-ethoxy-3,4-dimethylpentane
CID 83153665
1,2-dibromo-2,3-dimethylbutane
CID 15737638
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
CID 104568791
ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
4-(bromomethyl)-2,3,4-trimethylhexane
CID 131230810
2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene
CID 103051402
1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene
CID 83153417
2,2-difluorobutane;ethane;3-methylpentane
CID 145386582
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1-methoxy-4-methylbenzene
CID 83153060
2-(bromomethyl)-1,1-dichloro-2-methylbutane
CID 131851678
2,2,4,5-tetramethyl-4-(trifluoromethyl)hexane
CID 162570154
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane?
The IUPAC name of 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane (CID 165446111) is 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane.
What is the SMILES notation for 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane?
The canonical SMILES for 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane is CC(C)C(C)(CBr)CC(C)(F)F.
What is the InChIKey of 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane?
The InChIKey is JERAAFNEGUIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF2/c1-7(2)8(3,6-10)5-9(4,11)12/h7H,5-6H2,1-4H3.
What are the key properties of 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane?
4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane has a molecular weight of 243.13 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2,2-difluoro-4,5-dimethylhexane is sourced from PubChem (CID 165446111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).