1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone

C13H14ClFO2 — CID 55181010

IUPAC1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2/c14-11-8-10(1-2-12(11)15)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyQTIXBMWDNGCORC-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.48
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone

1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone (PubChem CID 55181010) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
PubChem CID55181010
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2/c14-11-8-10(1-2-12(11)15)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyQTIXBMWDNGCORC-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone (CID 55181010) is 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is QTIXBMWDNGCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-11-8-10(1-2-12(11)15)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone has a molecular weight of 256.70 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 55181010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).