2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene

C12H17F — CID 58149351

IUPAC2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CC(C)(C)C
InChIInChI=1S/C12H17F/c1-9-6-5-7-11(13)10(9)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyGYLFGAIPRBCWTE-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.72
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene

2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene (PubChem CID 58149351) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene
PubChem CID58149351
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CC(C)(C)C
InChIInChI=1S/C12H17F/c1-9-6-5-7-11(13)10(9)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyGYLFGAIPRBCWTE-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-amino-3-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 123986153
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
1-(2,6-difluorophenyl)-2-(2-methylphenyl)propan-2-amine
CID 114931214
2-(2,2-difluoroethyl)-1-fluoro-3-methylbenzene
CID 166898375
2-(3-chloropropyl)-1-fluoro-3-methylbenzene
CID 118802920
1-(2,6-difluorophenyl)-2-methylbutan-2-ol
CID 114930976
1-(2,6-difluorophenyl)-2,3-dimethylbutan-2-ol
CID 114930978
1-(2,6-difluorophenyl)-2-phenylpropan-2-ol
CID 114930959
1-(2-fluoro-6-methylphenyl)propan-2-one
CID 84765067
1-(2,6-difluorophenyl)-2-(3-methylthiophen-2-yl)propan-2-ol
CID 114931026
1-[2-(2-fluoro-6-methylphenyl)ethyl]cyclopropan-1-amine
CID 105447363
2-(2,2-dimethylpropyl)-1-(methoxymethoxy)-3-methylbenzene
CID 163974624

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene?
The IUPAC name of 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene (CID 58149351) is 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene is Cc1cccc(F)c1CC(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene?
The InChIKey is GYLFGAIPRBCWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F/c1-9-6-5-7-11(13)10(9)8-12(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene?
2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene has a molecular weight of 180.27 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene is sourced from PubChem (CID 58149351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).