2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene

C9H8BrF3O — CID 130995615

IUPAC2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(OCC(F)(F)F)cc1Br
InChIInChI=1S/C9H8BrF3O/c1-6-2-3-7(4-8(6)10)14-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeySQJBBZGWQHNDCF-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.70
Rot. Bonds2

About 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene

2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 130995615) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID130995615
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(OCC(F)(F)F)cc1Br
InChIInChI=1S/C9H8BrF3O/c1-6-2-3-7(4-8(6)10)14-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeySQJBBZGWQHNDCF-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

2-bromo-4-[(3-bromo-4-methylphenoxy)methoxy]-1-methylbenzene
CID 166607692
2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 156598259
2-bromo-1-methyl-4-[2-(trifluoromethoxy)ethoxy]benzene
CID 170276413
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
2-bromo-1-methyl-4-prop-2-ynoxybenzene
CID 131137666
1-(3-bromo-4-methylphenoxy)propan-2-ol
CID 130815670
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
O-(3-bromo-4-methylphenyl)hydroxylamine
CID 131165484
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-(2,2,2-trifluoroethoxy)naphthalene
CID 21269180
2-bromo-4-[(4-methoxyphenoxy)methyl]-1-methylbenzene
CID 117221925

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene (CID 130995615) is 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene is Cc1ccc(OCC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is SQJBBZGWQHNDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-6-2-3-7(4-8(6)10)14-5-9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)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 2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 130995615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).