3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile

C14H14Cl2FNO2 — CID 103715691

IUPAC3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile
SMILESCC(O)(c1cc(F)c(Cl)cc1Cl)C1(C#N)CCCOC1
InChIInChI=1S/C14H14Cl2FNO2/c1-13(19,14(7-18)3-2-4-20-8-14)9-5-12(17)11(16)6-10(9)15/h5-6,19H,2-4,8H2,1H3
InChIKeyOHXCHDABRRZVPZ-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.66
Rot. Bonds2

About 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile

3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile (PubChem CID 103715691) has the molecular formula C14H14Cl2FNO2 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile
PubChem CID103715691
Molecular FormulaC14H14Cl2FNO2
Molecular Weight318.18 g/mol
Exact Mass317.04
IUPAC Name3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile
SMILESCC(O)(c1cc(F)c(Cl)cc1Cl)C1(C#N)CCCOC1
InChIInChI=1S/C14H14Cl2FNO2/c1-13(19,14(7-18)3-2-4-20-8-14)9-5-12(17)11(16)6-10(9)15/h5-6,19H,2-4,8H2,1H3
InChIKeyOHXCHDABRRZVPZ-UHFFFAOYSA-N
XLogP3.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]-3-methylcyclohexane-1-carbonitrile
CID 79123550
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
CID 103715669
3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
CID 103715885
1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
CID 79902299
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
CID 79129870
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80603670
1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 79125689
1,5-dichloro-2-(1,1-dichloroethyl)-4-fluorobenzene
CID 175360558
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol
CID 79190116
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
CID 103039030

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile?
The IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile (CID 103715691) is 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile is CC(O)(c1cc(F)c(Cl)cc1Cl)C1(C#N)CCCOC1.
What is the InChIKey of 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile?
The InChIKey is OHXCHDABRRZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNO2/c1-13(19,14(7-18)3-2-4-20-8-14)9-5-12(17)11(16)6-10(9)15/h5-6,19H,2-4,8H2,1H3.
What are the key properties of 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile?
3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile has a molecular weight of 318.18 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).