2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone

C13H14ClFO2 — CID 20628028

IUPAC2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone
SMILESO=C(CCl)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C13H14ClFO2/c14-9-12(16)13(5-7-17-8-6-13)10-1-3-11(15)4-2-10/h1-4H,5-9H2
InChIKeyAKHVXSXDFDDPEH-UHFFFAOYSA-N
MW256.70 g/mol
LogP2.68
Rot. Bonds3

About 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone

2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone (PubChem CID 20628028) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone
PubChem CID20628028
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone
SMILESO=C(CCl)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C13H14ClFO2/c14-9-12(16)13(5-7-17-8-6-13)10-1-3-11(15)4-2-10/h1-4H,5-9H2
InChIKeyAKHVXSXDFDDPEH-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]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

4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119128032
2-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]acetamide
CID 166403727
bis[1-(4-fluorophenyl)cyclopropyl]methanone
CID 68859453
N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
CID 119547579
N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
N-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582532
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 71921143
4-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]oxane-4-carboxamide
CID 56913916
N-(4-carbamoylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456693
2-phenyl-1-(4-phenyloxan-4-yl)ethanone
CID 63082189
4-(4-fluorophenyl)-N-(1,2-thiazol-3-yl)oxane-4-carboxamide
CID 136558315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone (CID 20628028) is 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone is O=C(CCl)C1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone?
The InChIKey is AKHVXSXDFDDPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-9-12(16)13(5-7-17-8-6-13)10-1-3-11(15)4-2-10/h1-4H,5-9H2.
What are the key properties of 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone?
2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone has a molecular weight of 256.70 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone is sourced from PubChem (CID 20628028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).