1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene

C16H14BrF3O — CID 63542796

IUPAC1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
SMILESCOc1ccccc1CC(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14BrF3O/c1-21-15-8-3-2-5-12(15)10-14(17)11-6-4-7-13(9-11)16(18,19)20/h2-9,14H,10H2,1H3
InChIKeyBKABIODCOZOFBD-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.39
Rot. Bonds4

About 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene

1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene (PubChem CID 63542796) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
PubChem CID63542796
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
SMILESCOc1ccccc1CC(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14BrF3O/c1-21-15-8-3-2-5-12(15)10-14(17)11-6-4-7-13(9-11)16(18,19)20/h2-9,14H,10H2,1H3
InChIKeyBKABIODCOZOFBD-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.39
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-chloro-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
CID 63543176
1-bromo-3-[1-bromo-2-(2-methoxyphenyl)ethyl]benzene
CID 55225417
4-[1-bromo-2-(2-methoxyphenyl)ethyl]-1,2-difluorobenzene
CID 63440149
2-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 117242621
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
CID 63442755
2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 63443637
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethyl)benzene
CID 10589008
3-[1-bromo-2-(2-methoxyphenyl)ethyl]furan
CID 63018381
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
CID 79756553
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene (CID 63542796) is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene is COc1ccccc1CC(Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene?
The InChIKey is BKABIODCOZOFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-21-15-8-3-2-5-12(15)10-14(17)11-6-4-7-13(9-11)16(18,19)20/h2-9,14H,10H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene?
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene has a molecular weight of 359.19 g/mol, XLogP of 5.39, 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-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 63542796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).