1,1,1-trifluoro-7-methoxyheptan-4-one

C8H13F3O2 — CID 65092607

IUPAC1,1,1-trifluoro-7-methoxyheptan-4-one
SMILESCOCCCC(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-13-6-2-3-7(12)4-5-8(9,10)11/h2-6H2,1H3
InChIKeyOWJVCYFHPZXREL-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.32
Rot. Bonds6

About 1,1,1-trifluoro-7-methoxyheptan-4-one

1,1,1-trifluoro-7-methoxyheptan-4-one (PubChem CID 65092607) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-methoxyheptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-7-methoxyheptan-4-one
PubChem CID65092607
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name1,1,1-trifluoro-7-methoxyheptan-4-one
SMILESCOCCCC(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-13-6-2-3-7(12)4-5-8(9,10)11/h2-6H2,1H3
InChIKeyOWJVCYFHPZXREL-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorooctan-4-one
CID 79404361
1-bromo-5-methoxypentan-2-one
CID 12794990
1,1,1-trifluorotetradecan-4-one
CID 79954066
1-methoxynonan-4-one
CID 65091900
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223
8,8,8-trifluoro-1-methoxy-2-methyloctan-4-one
CID 105123384
6-methoxy-3-oxohexanoic acid
CID 57018252
1-cyclopentyl-6-methoxyhexan-3-one
CID 115815614
1-(2,2-difluoroethoxy)-6-methoxyhexan-3-one
CID 103147119
1-methoxyoct-7-yn-4-one
CID 65092248
1,8-dimethoxyoctane-4,5-dione
CID 139993978
1-(dimethylamino)-5-methoxypentan-2-one
CID 114854087

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-methoxyheptan-4-one?
The IUPAC name of 1,1,1-trifluoro-7-methoxyheptan-4-one (CID 65092607) is 1,1,1-trifluoro-7-methoxyheptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-7-methoxyheptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-7-methoxyheptan-4-one is COCCCC(=O)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-methoxyheptan-4-one?
The InChIKey is OWJVCYFHPZXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-13-6-2-3-7(12)4-5-8(9,10)11/h2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-7-methoxyheptan-4-one?
1,1,1-trifluoro-7-methoxyheptan-4-one has a molecular weight of 198.18 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-methoxyheptan-4-one is sourced from PubChem (CID 65092607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).