1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol

C16H19Cl2FO2 — CID 79902299

IUPAC1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
SMILESCC(O)(c1cc(F)c(Cl)cc1Cl)C1CCOC2(CCC2)C1
InChIInChI=1S/C16H19Cl2FO2/c1-15(20,11-7-14(19)13(18)8-12(11)17)10-3-6-21-16(9-10)4-2-5-16/h7-8,10,20H,2-6,9H2,1H3
InChIKeyNQRNQOSCWUMXMU-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.69
Rot. Bonds2

About 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol

1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol (PubChem CID 79902299) has the molecular formula C16H19Cl2FO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
PubChem CID79902299
Molecular FormulaC16H19Cl2FO2
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
SMILESCC(O)(c1cc(F)c(Cl)cc1Cl)C1CCOC2(CCC2)C1
InChIInChI=1S/C16H19Cl2FO2/c1-15(20,11-7-14(19)13(18)8-12(11)17)10-3-6-21-16(9-10)4-2-5-16/h7-8,10,20H,2-6,9H2,1H3
InChIKeyNQRNQOSCWUMXMU-UHFFFAOYSA-N
XLogP4.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
CID 79898549
1-(3-chlorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanol
CID 79899151
1-(3-fluorophenyl)-1-(1-oxaspiro[5.5]undecan-4-yl)ethanol
CID 79900028
1-(4-methylphenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanol
CID 79900340
1-(4-bromo-2-chlorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 82779843
1-(3-bromophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanol
CID 79902533
1-(4-ethylphenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanol
CID 79902301
1-(4-chlorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanol
CID 79902291
1-(2-fluorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79912639
1-(2-chlorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79913900
1-(2-bromophenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanol
CID 79899154
3-(5-oxaspiro[3.5]nonan-8-yl)pentan-3-ol
CID 79898847

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol (CID 79902299) is 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol is CC(O)(c1cc(F)c(Cl)cc1Cl)C1CCOC2(CCC2)C1.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol?
The InChIKey is NQRNQOSCWUMXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2FO2/c1-15(20,11-7-14(19)13(18)8-12(11)17)10-3-6-21-16(9-10)4-2-5-16/h7-8,10,20H,2-6,9H2,1H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol?
1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol has a molecular weight of 333.23 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol is sourced from PubChem (CID 79902299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).