1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene

C17H16BrF3 — CID 104846538

IUPAC1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(Br)c1ccccc1
InChIInChI=1S/C17H16BrF3/c1-12(16(18)14-7-3-2-4-8-14)10-13-6-5-9-15(11-13)17(19,20)21/h2-9,11-12,16H,10H2,1H3
InChIKeyGRPRSFGDCPUJLS-UHFFFAOYSA-N
MW357.21 g/mol
LogP6.02
Rot. Bonds4

About 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene

1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene (PubChem CID 104846538) has the molecular formula C17H16BrF3 and a molecular weight of 357.21 g/mol. Its IUPAC name is 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
PubChem CID104846538
Molecular FormulaC17H16BrF3
Molecular Weight357.21 g/mol
Exact Mass356.04
IUPAC Name1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(Br)c1ccccc1
InChIInChI=1S/C17H16BrF3/c1-12(16(18)14-7-3-2-4-8-14)10-13-6-5-9-15(11-13)17(19,20)21/h2-9,11-12,16H,10H2,1H3
InChIKeyGRPRSFGDCPUJLS-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.21
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2,3-dimethyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81011675
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
3-fluoro-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 105495790
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
CID 66033607
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene (CID 104846538) is 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene is CC(Cc1cccc(C(F)(F)F)c1)C(Br)c1ccccc1.
What is the InChIKey of 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene?
The InChIKey is GRPRSFGDCPUJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3/c1-12(16(18)14-7-3-2-4-8-14)10-13-6-5-9-15(11-13)17(19,20)21/h2-9,11-12,16H,10H2,1H3.
What are the key properties of 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene?
1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene has a molecular weight of 357.21 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 104846538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).