1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one

C15H19F3O2 — CID 105123323

IUPAC1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
SMILESCCCCOc1ccc(C(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2/c1-2-3-11-20-13-8-6-12(7-9-13)14(19)5-4-10-15(16,17)18/h6-9H,2-5,10-11H2,1H3
InChIKeyNWMVJEGYNTUANO-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.78
Rot. Bonds8

About 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one

1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one (PubChem CID 105123323) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
PubChem CID105123323
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
SMILESCCCCOc1ccc(C(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2/c1-2-3-11-20-13-8-6-12(7-9-13)14(19)5-4-10-15(16,17)18/h6-9H,2-5,10-11H2,1H3
InChIKeyNWMVJEGYNTUANO-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.78
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-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78786044

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one (CID 105123323) is 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one is CCCCOc1ccc(C(=O)CCCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is NWMVJEGYNTUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-2-3-11-20-13-8-6-12(7-9-13)14(19)5-4-10-15(16,17)18/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one?
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 288.31 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 105123323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).