1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene

C17H16BrF3 — CID 64506557

IUPAC1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(CCCC(Br)c2ccccc2)c1
InChIInChI=1S/C17H16BrF3/c18-16(14-8-2-1-3-9-14)11-5-7-13-6-4-10-15(12-13)17(19,20)21/h1-4,6,8-10,12,16H,5,7,11H2
InChIKeySEXGJDOKGHVBPY-UHFFFAOYSA-N
MW357.21 g/mol
LogP6.16
Rot. Bonds5

About 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene

1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene (PubChem CID 64506557) has the molecular formula C17H16BrF3 and a molecular weight of 357.21 g/mol. Its IUPAC name is 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
PubChem CID64506557
Molecular FormulaC17H16BrF3
Molecular Weight357.21 g/mol
Exact Mass356.04
IUPAC Name1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(CCCC(Br)c2ccccc2)c1
InChIInChI=1S/C17H16BrF3/c18-16(14-8-2-1-3-9-14)11-5-7-13-6-4-10-15(12-13)17(19,20)21/h1-4,6,8-10,12,16H,5,7,11H2
InChIKeySEXGJDOKGHVBPY-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.21
LogP ≤ 56.16
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

4-(4-bromo-4-phenylbutyl)-1,2-dichlorobenzene
CID 64506775
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
CID 104846538
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
CID 64665255
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
CID 90174130
CID 90174130
4-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 175116158

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene (CID 64506557) is 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(CCCC(Br)c2ccccc2)c1.
What is the InChIKey of 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene?
The InChIKey is SEXGJDOKGHVBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3/c18-16(14-8-2-1-3-9-14)11-5-7-13-6-4-10-15(12-13)17(19,20)21/h1-4,6,8-10,12,16H,5,7,11H2.
What are the key properties of 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene?
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene has a molecular weight of 357.21 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 64506557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).