1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene

C11H12F4 — CID 159642722

IUPAC1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
SMILESCc1cccc(CC(F)(F)C(C)(F)F)c1
InChIInChI=1S/C11H12F4/c1-8-4-3-5-9(6-8)7-11(14,15)10(2,12)13/h3-6H,7H2,1-2H3
InChIKeyWCUNDRDRWIVTLA-UHFFFAOYSA-N
MW220.21 g/mol
LogP3.83
Rot. Bonds3

About 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene

1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene (PubChem CID 159642722) has the molecular formula C11H12F4 and a molecular weight of 220.21 g/mol. Its IUPAC name is 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
PubChem CID159642722
Molecular FormulaC11H12F4
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Name1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
SMILESCc1cccc(CC(F)(F)C(C)(F)F)c1
InChIInChI=1S/C11H12F4/c1-8-4-3-5-9(6-8)7-11(14,15)10(2,12)13/h3-6H,7H2,1-2H3
InChIKeyWCUNDRDRWIVTLA-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N,2-dimethyl-3-(3-methylphenyl)propan-1-amine
CID 105449360
1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677
2-methyl-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001727
1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
CID 122240116
1,1,2-tris(3-methylphenyl)ethylphosphane
CID 155600016
2,2-dimethyl-3-(3-methylphenyl)propane-1-sulfonyl fluoride
CID 115045366
2,3-dimethyl-1-(3-methylphenyl)butan-2-ol
CID 60798225
1,2-bis(3-methylphenyl)propan-2-ol
CID 60798209
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235046

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene?
The IUPAC name of 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene (CID 159642722) is 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene.
What is the SMILES notation for 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene?
The canonical SMILES for 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene is Cc1cccc(CC(F)(F)C(C)(F)F)c1.
What is the InChIKey of 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene?
The InChIKey is WCUNDRDRWIVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4/c1-8-4-3-5-9(6-8)7-11(14,15)10(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene?
1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene has a molecular weight of 220.21 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene is sourced from PubChem (CID 159642722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).