1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene

C13H16BrF3 — CID 79299203

IUPAC1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene
SMILESCC(C)C(Br)C(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3/c1-8(2)12(14)9(3)10-6-4-5-7-11(10)13(15,16)17/h4-9,12H,1-3H3
InChIKeyVILZJURBWIQZOW-UHFFFAOYSA-N
MW309.17 g/mol
LogP5.23
Rot. Bonds3

About 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene

1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene (PubChem CID 79299203) has the molecular formula C13H16BrF3 and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene
PubChem CID79299203
Molecular FormulaC13H16BrF3
Molecular Weight309.17 g/mol
Exact Mass308.04
IUPAC Name1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene
SMILESCC(C)C(Br)C(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3/c1-8(2)12(14)9(3)10-6-4-5-7-11(10)13(15,16)17/h4-9,12H,1-3H3
InChIKeyVILZJURBWIQZOW-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.17
LogP ≤ 55.23
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-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
N,2,2-trimethyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 62802487
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 115795995
N-methoxy-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 82706107
N-ethyl-2-[2-(trifluoromethyl)phenyl]pentan-3-amine
CID 63561717
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
(1S)-1-phenyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 59906761
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
CID 139473117
N-propyl-2-[2-(trifluoromethyl)phenyl]pentan-3-amine
CID 63559977
5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296857

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene (CID 79299203) is 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene is CC(C)C(Br)C(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
The InChIKey is VILZJURBWIQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3/c1-8(2)12(14)9(3)10-6-4-5-7-11(10)13(15,16)17/h4-9,12H,1-3H3.
What are the key properties of 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene has a molecular weight of 309.17 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 79299203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).