4-(3,3-dimethylbutyl)-1,2-difluorobenzene

C12H16F2 — CID 59999811

IUPAC4-(3,3-dimethylbutyl)-1,2-difluorobenzene
SMILESCC(C)(C)CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyHZBANXPTDOOWEB-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.94
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-1,2-difluorobenzene

4-(3,3-dimethylbutyl)-1,2-difluorobenzene (PubChem CID 59999811) has the molecular formula C12H16F2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1,2-difluorobenzene
PubChem CID59999811
Molecular FormulaC12H16F2
Molecular Weight198.26 g/mol
Exact Mass198.12
IUPAC Name4-(3,3-dimethylbutyl)-1,2-difluorobenzene
SMILESCC(C)(C)CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyHZBANXPTDOOWEB-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 65298322
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1,2-difluoro-4-propylbenzene;methane
CID 160697343
4-(3,4-difluorophenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 65308797
CID 90172668
CID 90172668
4-(3,4-difluorophenyl)-2,2-difluorobutanoic acid
CID 116839749
2-(3,4-difluorophenyl)ethanamine;hydrochloride
CID 66523804
1,2-difluoro-4-(2-methoxyethyl)benzene
CID 18372069
1,2-difluoro-4-(2-methylsulfanylethyl)benzene
CID 130735643
2-[(3,4-difluorophenyl)methyl]-2-methylpentan-1-amine
CID 82930843
1-(3,4-difluorophenyl)-N-ethyl-5,5-dimethylhexan-2-amine
CID 115849967
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1,2-difluorobenzene?
The IUPAC name of 4-(3,3-dimethylbutyl)-1,2-difluorobenzene (CID 59999811) is 4-(3,3-dimethylbutyl)-1,2-difluorobenzene.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1,2-difluorobenzene?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1,2-difluorobenzene is CC(C)(C)CCc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1,2-difluorobenzene?
The InChIKey is HZBANXPTDOOWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)-1,2-difluorobenzene?
4-(3,3-dimethylbutyl)-1,2-difluorobenzene has a molecular weight of 198.26 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1,2-difluorobenzene is sourced from PubChem (CID 59999811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).