2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone

C14H17F3O2 — CID 83952477

IUPAC2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone
SMILESCCCCCCOc1ccccc1C(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-2-3-4-7-10-19-12-9-6-5-8-11(12)13(18)14(15,16)17/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyLQKATLNCNIBTNW-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.39
Rot. Bonds7

About 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone

2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone (PubChem CID 83952477) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone
PubChem CID83952477
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone
SMILESCCCCCCOc1ccccc1C(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-2-3-4-7-10-19-12-9-6-5-8-11(12)13(18)14(15,16)17/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyLQKATLNCNIBTNW-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.39
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

2-dodecoxybenzoic acid;nickel
CID 87443191
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
2-nonoxybenzoic acid;zinc
CID 70396181
magnesium bis(2-decoxybenzoate)
CID 70413847
2-pentoxybenzohydrazide
CID 54793215
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone (CID 83952477) is 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone is CCCCCCOc1ccccc1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone?
The InChIKey is LQKATLNCNIBTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-2-3-4-7-10-19-12-9-6-5-8-11(12)13(18)14(15,16)17/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone?
2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone has a molecular weight of 274.28 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone is sourced from PubChem (CID 83952477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).