1-(2,4,5-trifluorophenyl)decan-1-one

C16H21F3O — CID 103301401

IUPAC1-(2,4,5-trifluorophenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H21F3O/c1-2-3-4-5-6-7-8-9-16(20)12-10-14(18)15(19)11-13(12)17/h10-11H,2-9H2,1H3
InChIKeyWUOPSPBRVUWHME-UHFFFAOYSA-N
MW286.34 g/mol
LogP5.43
Rot. Bonds9

About 1-(2,4,5-trifluorophenyl)decan-1-one

1-(2,4,5-trifluorophenyl)decan-1-one (PubChem CID 103301401) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-(2,4,5-trifluorophenyl)decan-1-one.

Molecular Properties

Compound Name1-(2,4,5-trifluorophenyl)decan-1-one
PubChem CID103301401
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-(2,4,5-trifluorophenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H21F3O/c1-2-3-4-5-6-7-8-9-16(20)12-10-14(18)15(19)11-13(12)17/h10-11H,2-9H2,1H3
InChIKeyWUOPSPBRVUWHME-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trifluorophenyl)decan-1-one?
The IUPAC name of 1-(2,4,5-trifluorophenyl)decan-1-one (CID 103301401) is 1-(2,4,5-trifluorophenyl)decan-1-one.
What is the SMILES notation for 1-(2,4,5-trifluorophenyl)decan-1-one?
The canonical SMILES for 1-(2,4,5-trifluorophenyl)decan-1-one is CCCCCCCCCC(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of 1-(2,4,5-trifluorophenyl)decan-1-one?
The InChIKey is WUOPSPBRVUWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O/c1-2-3-4-5-6-7-8-9-16(20)12-10-14(18)15(19)11-13(12)17/h10-11H,2-9H2,1H3.
What are the key properties of 1-(2,4,5-trifluorophenyl)decan-1-one?
1-(2,4,5-trifluorophenyl)decan-1-one has a molecular weight of 286.34 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trifluorophenyl)decan-1-one is sourced from PubChem (CID 103301401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).