1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene

C9H8BrF3O — CID 84738641

IUPAC1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
SMILESCOC(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3
InChIKeyVPKDJZKQUYDINR-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.70
Rot. Bonds2

About 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene

1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene (PubChem CID 84738641) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
PubChem CID84738641
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
SMILESCOC(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3
InChIKeyVPKDJZKQUYDINR-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 119460
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CID 95352
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CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
2-(3-Bromophenyl)oxirane
CID 147193
2-(4-Bromophenyl)-2-methyl-1,3-dioxolane
CID 614920
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
4-Bromobenzyl methyl ether
CID 12662296

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
The IUPAC name of 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene (CID 84738641) is 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
The canonical SMILES for 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene is COC(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
The InChIKey is VPKDJZKQUYDINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3.
What are the key properties of 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene has a molecular weight of 269.06 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2,2-trifluoro-1-methoxyethyl)benzene is sourced from PubChem (CID 84738641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).