2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene

C9H6BrF5O — CID 118975363

IUPAC2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene
SMILESFc1cc(OCC(F)(F)F)cc(F)c1CBr
InChIInChI=1S/C9H6BrF5O/c10-3-6-7(11)1-5(2-8(6)12)16-4-9(13,14)15/h1-2H,3-4H2
InChIKeyAMBMNZRARZNDTQ-UHFFFAOYSA-N
MW305.04 g/mol
LogP3.80
Rot. Bonds3

About 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene

2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene (PubChem CID 118975363) has the molecular formula C9H6BrF5O and a molecular weight of 305.04 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene
PubChem CID118975363
Molecular FormulaC9H6BrF5O
Molecular Weight305.04 g/mol
Exact Mass303.95
IUPAC Name2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene
SMILESFc1cc(OCC(F)(F)F)cc(F)c1CBr
InChIInChI=1S/C9H6BrF5O/c10-3-6-7(11)1-5(2-8(6)12)16-4-9(13,14)15/h1-2H,3-4H2
InChIKeyAMBMNZRARZNDTQ-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.04
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-5-(2,2,2-trifluoroethoxy)pyridine
CID 90315362
2-(bromomethyl)-3-fluoro-5-(trifluoromethoxy)aniline
CID 119012318
1-ethenyl-2-fluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175665868
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
1-chloro-3-methyl-5-(2,2,2-trifluoroethoxy)benzene;ethane
CID 155737841
2-(bromomethyl)-1,3-difluoro-5-iodobenzene
CID 131263559
1-[3-fluoro-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanamine
CID 77402493
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
1,4-dibromo-2-fluoro-5-(2,2,2-trifluoroethoxy)benzene
CID 169337045
1-(2-bromoethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 67763209
[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide
CID 175358027
2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 155798145

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene (CID 118975363) is 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene is Fc1cc(OCC(F)(F)F)cc(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is AMBMNZRARZNDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5O/c10-3-6-7(11)1-5(2-8(6)12)16-4-9(13,14)15/h1-2H,3-4H2.
What are the key properties of 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene?
2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 305.04 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 118975363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).