1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene

C12H14BrF3O — CID 112614188

IUPAC1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
SMILESCc1cccc(CBr)c1OCCCC(F)(F)F
InChIInChI=1S/C12H14BrF3O/c1-9-4-2-5-10(8-13)11(9)17-7-3-6-12(14,15)16/h2,4-5H,3,6-8H2,1H3
InChIKeyRPFYGCXOMYLUFI-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.61
Rot. Bonds5

About 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene

1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene (PubChem CID 112614188) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
PubChem CID112614188
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
SMILESCc1cccc(CBr)c1OCCCC(F)(F)F
InChIInChI=1S/C12H14BrF3O/c1-9-4-2-5-10(8-13)11(9)17-7-3-6-12(14,15)16/h2,4-5H,3,6-8H2,1H3
InChIKeyRPFYGCXOMYLUFI-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
CID 114334011
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 115956849
1-(bromomethyl)-5-methylnaphthalene
CID 15657418
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methylbenzene
CID 112614225
2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
CID 112614116
1-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzene
CID 114850389
3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene
CID 112614183
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene (CID 112614188) is 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene is Cc1cccc(CBr)c1OCCCC(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is RPFYGCXOMYLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-9-4-2-5-10(8-13)11(9)17-7-3-6-12(14,15)16/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene?
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 311.14 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 112614188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).