1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene

C15H12BrF3O — CID 123131854

IUPAC1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene
SMILESFC(F)(F)OC(CBr)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H12BrF3O/c16-10-14(20-15(17,18)19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyNIIVWUBBWGUZIT-UHFFFAOYSA-N
MW345.16 g/mol
LogP5.33
Rot. Bonds4

About 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene

1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene (PubChem CID 123131854) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene
PubChem CID123131854
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene
SMILESFC(F)(F)OC(CBr)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H12BrF3O/c16-10-14(20-15(17,18)19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyNIIVWUBBWGUZIT-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.16
LogP ≤ 55.33
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

2-[4-(Trifluoromethyl)phenyl]oxirane
CID 9990016
p-Phenylstyrene oxide
CID 147632
Ether, alpha-(bromomethyl)benzyl propyl
CID 40556
1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
CID 3066125
2-(Bromomethyl)-2-phenyloxolane
CID 85947693
[2-Bromo-1-(propan-2-yloxy)ethyl]benzene
CID 12636343
2-Methyl-2-[4-(trifluoromethyl)phenyl]oxirane
CID 16735287
(2-Bromo-1-methoxyethyl)benzene
CID 98956
1,1'-[Oxybis(2,2,2-trifluoro-1,1-ethanediyl)]dibenzene
CID 13207006
[4-(Trifluoromethyl)benzyl]isopropyl ether
CID 70810457
Ether, alpha-(bromomethyl)-p-isopropylbenzyl pentyl
CID 30566
Ether, alpha-(bromomethyl)-p-isopropylbenzyl dodecyl
CID 30567

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene?
The IUPAC name of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene (CID 123131854) is 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene?
The canonical SMILES for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene is FC(F)(F)OC(CBr)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene?
The InChIKey is NIIVWUBBWGUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c16-10-14(20-15(17,18)19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene?
1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene has a molecular weight of 345.16 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(trifluoromethoxy)ethyl]-4-phenylbenzene is sourced from PubChem (CID 123131854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).