4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene

C16H13BrF4 — CID 63530732

IUPAC4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(C(Br)Cc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C16H13BrF4/c1-10-2-5-12(9-15(10)18)14(17)8-11-3-6-13(7-4-11)16(19,20)21/h2-7,9,14H,8H2,1H3
InChIKeyCYLDJLRRNPYRBJ-UHFFFAOYSA-N
MW361.18 g/mol
LogP5.83
Rot. Bonds3

About 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene

4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene (PubChem CID 63530732) has the molecular formula C16H13BrF4 and a molecular weight of 361.18 g/mol. Its IUPAC name is 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
PubChem CID63530732
Molecular FormulaC16H13BrF4
Molecular Weight361.18 g/mol
Exact Mass360.01
IUPAC Name4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(C(Br)Cc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C16H13BrF4/c1-10-2-5-12(9-15(10)18)14(17)8-11-3-6-13(7-4-11)16(19,20)21/h2-7,9,14H,8H2,1H3
InChIKeyCYLDJLRRNPYRBJ-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.18
LogP ≤ 55.83
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-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-2-fluorobenzene
CID 107993438
4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63531447
1,3-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
CID 55218629
1-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 62115577
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
CID 63543624
1-(3-bromo-4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 81476241
1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-chloro-2-fluorobenzene
CID 63531749
5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene
CID 102764977
4-[1-bromo-2-(4-chlorophenyl)ethyl]-1-chloro-2-fluorobenzene
CID 107993413
(3-fluoro-4-methylphenyl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 107128571

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene (CID 63530732) is 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene is Cc1ccc(C(Br)Cc2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
The InChIKey is CYLDJLRRNPYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF4/c1-10-2-5-12(9-15(10)18)14(17)8-11-3-6-13(7-4-11)16(19,20)21/h2-7,9,14H,8H2,1H3.
What are the key properties of 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene?
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene has a molecular weight of 361.18 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 63530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).