2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene

C13H15Br2F3O2 — CID 102714406

IUPAC2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene
SMILESCCCC(CBr)COc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15Br2F3O2/c1-2-3-9(7-14)8-19-10-4-5-12(11(15)6-10)20-13(16,17)18/h4-6,9H,2-3,7-8H2,1H3
InChIKeyDDJVGNWFQYAVLO-UHFFFAOYSA-N
MW420.06 g/mol
LogP5.54
Rot. Bonds7

About 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene

2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene (PubChem CID 102714406) has the molecular formula C13H15Br2F3O2 and a molecular weight of 420.06 g/mol. Its IUPAC name is 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene
PubChem CID102714406
Molecular FormulaC13H15Br2F3O2
Molecular Weight420.06 g/mol
Exact Mass417.94
IUPAC Name2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene
SMILESCCCC(CBr)COc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15Br2F3O2/c1-2-3-9(7-14)8-19-10-4-5-12(11(15)6-10)20-13(16,17)18/h4-6,9H,2-3,7-8H2,1H3
InChIKeyDDJVGNWFQYAVLO-UHFFFAOYSA-N
XLogP5.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.06
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
1-bromo-4-[2-(bromomethyl)pentoxy]benzene
CID 65010976
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride
CID 102715052
N-[3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropyl]cyclopropanamine
CID 102714913
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene
CID 65010768
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
CID 65011104
1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol
CID 102714373

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene (CID 102714406) is 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene is CCCC(CBr)COc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene?
The InChIKey is DDJVGNWFQYAVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2F3O2/c1-2-3-9(7-14)8-19-10-4-5-12(11(15)6-10)20-13(16,17)18/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene?
2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene has a molecular weight of 420.06 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 102714406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).