1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene

C13H16BrF3 — CID 63530722

IUPAC1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)C(Br)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13(15,16)17/h4-7,11H,8H2,1-3H3
InChIKeyRRXVNXIWRXPBCT-UHFFFAOYSA-N
MW309.17 g/mol
LogP5.06
Rot. Bonds2

About 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene

1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene (PubChem CID 63530722) has the molecular formula C13H16BrF3 and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
PubChem CID63530722
Molecular FormulaC13H16BrF3
Molecular Weight309.17 g/mol
Exact Mass308.04
IUPAC Name1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)C(Br)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13(15,16)17/h4-7,11H,8H2,1-3H3
InChIKeyRRXVNXIWRXPBCT-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.17
LogP ≤ 55.06
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

1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
(2S)-N-ethyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 95029864
4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-ol
CID 64514191
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
2-amino-3-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 155890357
2-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475140
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 25233734
2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
CID 135188548
1-(2-methoxypentyl)-2-(trifluoromethyl)benzene
CID 154551789

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene (CID 63530722) is 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene is CC(C)(C)C(Br)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
The InChIKey is RRXVNXIWRXPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13(15,16)17/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene has a molecular weight of 309.17 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63530722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).