1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one

C10H16BrF3O2 — CID 106798772

IUPAC1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one
SMILESO=C(CCCBr)CCCCOCC(F)(F)F
InChIInChI=1S/C10H16BrF3O2/c11-6-3-5-9(15)4-1-2-7-16-8-10(12,13)14/h1-8H2
InChIKeyWAZAECKIJZKLRK-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.48
Rot. Bonds9

About 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one

1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one (PubChem CID 106798772) has the molecular formula C10H16BrF3O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one.

Molecular Properties

Compound Name1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one
PubChem CID106798772
Molecular FormulaC10H16BrF3O2
Molecular Weight305.13 g/mol
Exact Mass304.03
IUPAC Name1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one
SMILESO=C(CCCBr)CCCCOCC(F)(F)F
InChIInChI=1S/C10H16BrF3O2/c11-6-3-5-9(15)4-1-2-7-16-8-10(12,13)14/h1-8H2
InChIKeyWAZAECKIJZKLRK-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.48
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

9-(2,2,2-trifluoroethoxy)nonan-4-one
CID 64502644
1-(2,2,2-trifluoroethoxy)heptan-4-one
CID 61490504
6-(2,2,2-trifluoroethoxy)hexan-2-one
CID 43793499
1-(2,2,2-trifluoroethoxy)nonan-3-one
CID 103146875
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one
CID 106798945
11-bromo-1,1,1-trifluoroundecan-6-one
CID 125481301
9-(2,2,2-trifluoroethoxy)nonane-1-thiol
CID 71363525
1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213609
1,9-diethoxynonan-5-one
CID 150666797
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one?
The IUPAC name of 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one (CID 106798772) is 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one.
What is the SMILES notation for 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one?
The canonical SMILES for 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one is O=C(CCCBr)CCCCOCC(F)(F)F.
What is the InChIKey of 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one?
The InChIKey is WAZAECKIJZKLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O2/c11-6-3-5-9(15)4-1-2-7-16-8-10(12,13)14/h1-8H2.
What are the key properties of 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one?
1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one has a molecular weight of 305.13 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-(2,2,2-trifluoroethoxy)octan-4-one is sourced from PubChem (CID 106798772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).