1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one

C14H17F3O2 — CID 105106823

IUPAC1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
SMILESCCCCOc1ccc(C(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-2-3-10-19-12-6-4-11(5-7-12)13(18)8-9-14(15,16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyAUHUUJRIDUHWRM-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.39
Rot. Bonds7

About 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one

1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 105106823) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
PubChem CID105106823
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
SMILESCCCCOc1ccc(C(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-2-3-10-19-12-6-4-11(5-7-12)13(18)8-9-14(15,16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyAUHUUJRIDUHWRM-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

1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78786044
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one (CID 105106823) is 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one is CCCCOc1ccc(C(=O)CCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is AUHUUJRIDUHWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-2-3-10-19-12-6-4-11(5-7-12)13(18)8-9-14(15,16)17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one?
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one 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 1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 105106823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).