1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone

C18H19FO2 — CID 114333678

IUPAC1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCc2ccccc2)c(F)c1
InChIInChI=1S/C18H19FO2/c1-14(20)16-10-11-18(17(19)13-16)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyNIFRRCQZZABWEU-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone

1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone (PubChem CID 114333678) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
PubChem CID114333678
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCc2ccccc2)c(F)c1
InChIInChI=1S/C18H19FO2/c1-14(20)16-10-11-18(17(19)13-16)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyNIFRRCQZZABWEU-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
1-[2-(4-acetyl-2-fluorophenoxy)ethyl]pyridin-2-one
CID 115610630
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone (CID 114333678) is 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone is CC(=O)c1ccc(OCCCCc2ccccc2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone?
The InChIKey is NIFRRCQZZABWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2/c1-14(20)16-10-11-18(17(19)13-16)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3.
What are the key properties of 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone?
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone has a molecular weight of 286.35 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone is sourced from PubChem (CID 114333678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).