5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene

C12H13BrF4O2 — CID 171366221

IUPAC5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene
SMILESCCOC(OCC)c1cc(Br)cc(C(F)(F)F)c1F
InChIInChI=1S/C12H13BrF4O2/c1-3-18-11(19-4-2)8-5-7(13)6-9(10(8)14)12(15,16)17/h5-6,11H,3-4H2,1-2H3
InChIKeyXPFIMMSYNDNPOQ-UHFFFAOYSA-N
MW345.13 g/mol
LogP4.68
Rot. Bonds5

About 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene

5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene (PubChem CID 171366221) has the molecular formula C12H13BrF4O2 and a molecular weight of 345.13 g/mol. Its IUPAC name is 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene
PubChem CID171366221
Molecular FormulaC12H13BrF4O2
Molecular Weight345.13 g/mol
Exact Mass344.00
IUPAC Name5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene
SMILESCCOC(OCC)c1cc(Br)cc(C(F)(F)F)c1F
InChIInChI=1S/C12H13BrF4O2/c1-3-18-11(19-4-2)8-5-7(13)6-9(10(8)14)12(15,16)17/h5-6,11H,3-4H2,1-2H3
InChIKeyXPFIMMSYNDNPOQ-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.13
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
5-bromo-1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533788
5-bromo-2-fluoro-3-(trifluoromethyl)phenol
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5-bromo-1-chloro-2-fluoro-3-(trifluoromethyl)benzene
CID 45358382
5-bromo-1-(chloromethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533779
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CID 117108846
5-bromo-N-(2-ethoxypropyl)-2-(trifluoromethyl)aniline
CID 107286561
2-amino-1-[5-bromo-2-methoxy-3-(trifluoromethyl)phenyl]ethanol
CID 117499005
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
CID 54758728
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
1-(5-bromo-2-fluorophenyl)-2-ethoxypropan-1-amine
CID 79743200
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene (CID 171366221) is 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene is CCOC(OCC)c1cc(Br)cc(C(F)(F)F)c1F.
What is the InChIKey of 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is XPFIMMSYNDNPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF4O2/c1-3-18-11(19-4-2)8-5-7(13)6-9(10(8)14)12(15,16)17/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene?
5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene has a molecular weight of 345.13 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171366221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).