1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one

C15H16F4O — CID 107008348

IUPAC1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C15H16F4O/c1-2-3-4-5-6-7-14(20)12-10-11(16)8-9-13(12)15(17,18)19/h2,8-10H,1,3-7H2
InChIKeyHWPOIBGFPZDHDV-UHFFFAOYSA-N
MW288.28 g/mol
LogP5.16
Rot. Bonds7

About 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one

1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one (PubChem CID 107008348) has the molecular formula C15H16F4O and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one
PubChem CID107008348
Molecular FormulaC15H16F4O
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C15H16F4O/c1-2-3-4-5-6-7-14(20)12-10-11(16)8-9-13(12)15(17,18)19/h2,8-10H,1,3-7H2
InChIKeyHWPOIBGFPZDHDV-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.28
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 114974818
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CID 107008319
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1-(2-aminophenyl)oct-7-en-1-one
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CID 107007278
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
1-(2,3-dimethylphenyl)oct-7-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one?
The IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one (CID 107008348) is 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one.
What is the SMILES notation for 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one?
The canonical SMILES for 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one is C=CCCCCCC(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one?
The InChIKey is HWPOIBGFPZDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O/c1-2-3-4-5-6-7-14(20)12-10-11(16)8-9-13(12)15(17,18)19/h2,8-10H,1,3-7H2.
What are the key properties of 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one?
1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one has a molecular weight of 288.28 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one is sourced from PubChem (CID 107008348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).