1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene

C16H14BrF3O2 — CID 130366111

IUPAC1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene
SMILESFC(F)(F)C(OCOCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H14BrF3O2/c17-14-9-5-4-8-13(14)15(16(18,19)20)22-11-21-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2
InChIKeyXETZTRMZEVWZSP-UHFFFAOYSA-N
MW375.18 g/mol
LogP5.24
Rot. Bonds6

About 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene

1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene (PubChem CID 130366111) has the molecular formula C16H14BrF3O2 and a molecular weight of 375.18 g/mol. Its IUPAC name is 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene
PubChem CID130366111
Molecular FormulaC16H14BrF3O2
Molecular Weight375.18 g/mol
Exact Mass374.01
IUPAC Name1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene
SMILESFC(F)(F)C(OCOCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H14BrF3O2/c17-14-9-5-4-8-13(14)15(16(18,19)20)22-11-21-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2
InChIKeyXETZTRMZEVWZSP-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.18
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
2-Bromo-1-(diethoxymethyl)-4-fluorobenzene
CID 18357605
1-Bromo-2-(1-methoxyethyl)benzene
CID 85099890
1-Bromo-2-(1,1-dimethoxyethyl)benzene
CID 3340739
1-Bromo-2-(dimethoxymethyl)-4-fluorobenzene
CID 25189388
2-[(Z)-2-(2-bromophenyl)ethenyl]-2-phenyl-1,3-dioxolane
CID 54611351
1-(2-Bromo-1-(trifluoromethoxy)-ethyl)-2-bromobenzene
CID 123131823
2-(2-Bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane
CID 131844936
1-[(E)-3-bromo-1-methoxy-3-phenylprop-2-enyl]-4-fluorobenzene
CID 135043672
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane
CID 139242345
(Z)-2-(4-(2-bromostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713790

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene?
The IUPAC name of 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene (CID 130366111) is 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene?
The canonical SMILES for 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene is FC(F)(F)C(OCOCc1ccccc1)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene?
The InChIKey is XETZTRMZEVWZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O2/c17-14-9-5-4-8-13(14)15(16(18,19)20)22-11-21-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2.
What are the key properties of 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene?
1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene has a molecular weight of 375.18 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene is sourced from PubChem (CID 130366111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).