2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene

C11H12BrF3O2 — CID 167714108

IUPAC2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
SMILESCC(C)OCc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H12BrF3O2/c1-7(2)16-6-8-3-4-9(5-10(8)12)17-11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyHRDIMBBCZWEPHY-UHFFFAOYSA-N
MW313.11 g/mol
LogP4.27
Rot. Bonds4

About 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene

2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene (PubChem CID 167714108) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
PubChem CID167714108
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
SMILESCC(C)OCc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H12BrF3O2/c1-7(2)16-6-8-3-4-9(5-10(8)12)17-11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyHRDIMBBCZWEPHY-UHFFFAOYSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
CID 165357050
2-bromo-4-fluoro-1-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276998
[2-bromo-4-(trifluoromethoxy)phenyl]azanium
CID 146757846
N-[2-bromo-4-(trifluoromethoxy)phenyl]-2-methylpropanamide
CID 22048751
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
1-[2-bromo-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 83988951
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene (CID 167714108) is 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene is CC(C)OCc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene?
The InChIKey is HRDIMBBCZWEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-7(2)16-6-8-3-4-9(5-10(8)12)17-11(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene?
2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene has a molecular weight of 313.11 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 167714108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).