1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene

C12H15BrF2 — CID 64716002

IUPAC1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene
SMILESCC(Br)CC(C)(C)c1cccc(F)c1F
InChIInChI=1S/C12H15BrF2/c1-8(13)7-12(2,3)9-5-4-6-10(14)11(9)15/h4-6,8H,7H2,1-3H3
InChIKeyOOOVQNLBOOAJIH-UHFFFAOYSA-N
MW277.15 g/mol
LogP4.42
Rot. Bonds3

About 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene

1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene (PubChem CID 64716002) has the molecular formula C12H15BrF2 and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene
PubChem CID64716002
Molecular FormulaC12H15BrF2
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene
SMILESCC(Br)CC(C)(C)c1cccc(F)c1F
InChIInChI=1S/C12H15BrF2/c1-8(13)7-12(2,3)9-5-4-6-10(14)11(9)15/h4-6,8H,7H2,1-3H3
InChIKeyOOOVQNLBOOAJIH-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 54.42
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

4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124
1-(4-bromo-2-methylpentan-2-yl)-2-methoxybenzene
CID 64718135
2-(2,3-difluorophenyl)-2,3-dimethylbutan-1-amine
CID 117048006
2-(2,3-difluorophenyl)propan-2-ol
CID 10487389
1-[bromo(difluoro)methyl]-2,3-difluorobenzene
CID 68872760
2-(2,3-difluorophenyl)butan-2-amine
CID 63988805
1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene
CID 64715152
1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene
CID 64718125
2-(2,3-difluorophenyl)-2-hydroxypropanal
CID 66037904
1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
CID 63891069
1-(2,3-difluorophenyl)-1-(2-methylphenyl)ethanol
CID 63988174
1,2-difluoro-3-(1,1,2-trichloroethyl)benzene
CID 174854875

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene?
The IUPAC name of 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene (CID 64716002) is 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene?
The canonical SMILES for 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene is CC(Br)CC(C)(C)c1cccc(F)c1F.
What is the InChIKey of 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene?
The InChIKey is OOOVQNLBOOAJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2/c1-8(13)7-12(2,3)9-5-4-6-10(14)11(9)15/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene?
1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene has a molecular weight of 277.15 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene is sourced from PubChem (CID 64716002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).