4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene

C9H8BrF3O — CID 118694249

IUPAC4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene
SMILESCOCc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H8BrF3O/c1-14-5-6-4-7(10)2-3-8(6)9(11,12)13/h2-4H,5H2,1H3
InChIKeyAIUWYIJNJFYDTP-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.61
Rot. Bonds2

About 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene

4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene (PubChem CID 118694249) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene
PubChem CID118694249
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene
SMILESCOCc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H8BrF3O/c1-14-5-6-4-7(10)2-3-8(6)9(11,12)13/h2-4H,5H2,1H3
InChIKeyAIUWYIJNJFYDTP-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1-Bromo-3-(methoxymethyl)benzene
CID 13219582
2-(4-Bromophenyl)-2-methyloxirane
CID 150702
1-Bromo-4-(ethoxymethyl)benzene
CID 598187
1-Bromo-4-fluoro-2-(methoxymethyl)benzene
CID 2769414
1-Bromo-4-((propan-2-yloxy)methyl)benzene
CID 21876945
(4-Bromo-2-methylphenyl)methanol
CID 22280088
1-Bromo-3-((propan-2-yloxy)methyl)benzene
CID 57573841
2-(4-Bromophenyl)-2-methyloxetane
CID 84134869
1-Bromo-4-[(trifluoromethoxy) methyl]benzene
CID 121235500

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene (CID 118694249) is 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene is COCc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene?
The InChIKey is AIUWYIJNJFYDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-14-5-6-4-7(10)2-3-8(6)9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene?
4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene has a molecular weight of 269.06 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(methoxymethyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 118694249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).