1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene

C15H11BrClF3O — CID 116629289

IUPAC1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(C(Br)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H11BrClF3O/c16-14(9-10-2-1-3-12(17)8-10)11-4-6-13(7-5-11)21-15(18,19)20/h1-8,14H,9H2
InChIKeyRTQDNUWWHGFDBA-UHFFFAOYSA-N
MW379.60 g/mol
LogP5.92
Rot. Bonds4

About 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene

1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene (PubChem CID 116629289) has the molecular formula C15H11BrClF3O and a molecular weight of 379.60 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene
PubChem CID116629289
Molecular FormulaC15H11BrClF3O
Molecular Weight379.60 g/mol
Exact Mass377.96
IUPAC Name1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(C(Br)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H11BrClF3O/c16-14(9-10-2-1-3-12(17)8-10)11-4-6-13(7-5-11)21-15(18,19)20/h1-8,14H,9H2
InChIKeyRTQDNUWWHGFDBA-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-fluorobenzene
CID 55198173
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluorobenzene
CID 55225424
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
CID 63529741
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443710
4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine
CID 116629479
3-[1-bromo-2-(3-chlorophenyl)ethyl]pyridine
CID 63018759
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,4-dimethoxybenzene
CID 63441796
(2S)-3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905409
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentamethylbenzene
CID 63438087
1-(bromomethyl)-3-chloro-5-[4-(trifluoromethoxy)phenyl]benzene
CID 134625654
2-bromo-4-[(3-chlorophenyl)methoxy]-1-(trifluoromethoxy)benzene
CID 102714778

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene (CID 116629289) is 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(C(Br)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene?
The InChIKey is RTQDNUWWHGFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3O/c16-14(9-10-2-1-3-12(17)8-10)11-4-6-13(7-5-11)21-15(18,19)20/h1-8,14H,9H2.
What are the key properties of 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene?
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene has a molecular weight of 379.60 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 116629289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).