4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C12H13BrF4O2 — CID 107691649

IUPAC4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESFc1cc(CBr)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H13BrF4O2/c13-7-9-2-3-11(10(14)6-9)19-5-1-4-18-8-12(15,16)17/h2-3,6H,1,4-5,7-8H2
InChIKeyHZCOOXHCKSKOIF-UHFFFAOYSA-N
MW345.13 g/mol
LogP4.07
Rot. Bonds7

About 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 107691649) has the molecular formula C12H13BrF4O2 and a molecular weight of 345.13 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID107691649
Molecular FormulaC12H13BrF4O2
Molecular Weight345.13 g/mol
Exact Mass344.00
IUPAC Name4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESFc1cc(CBr)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H13BrF4O2/c13-7-9-2-3-11(10(14)6-9)19-5-1-4-18-8-12(15,16)17/h2-3,6H,1,4-5,7-8H2
InChIKeyHZCOOXHCKSKOIF-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.13
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 107691406
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 107690662
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 107692532
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 107691649) is 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is Fc1cc(CBr)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is HZCOOXHCKSKOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF4O2/c13-7-9-2-3-11(10(14)6-9)19-5-1-4-18-8-12(15,16)17/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 345.13 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 107691649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).