2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol

C18H20ClFO2 — CID 126961635

IUPAC2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol
SMILESCCCCCCc1cc(O)c(Oc2ccccc2Cl)cc1F
InChIInChI=1S/C18H20ClFO2/c1-2-3-4-5-8-13-11-16(21)18(12-15(13)20)22-17-10-7-6-9-14(17)19/h6-7,9-12,21H,2-5,8H2,1H3
InChIKeyCERANRKWMWAXHD-UHFFFAOYSA-N
MW322.81 g/mol
LogP6.10
Rot. Bonds7

About 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol

2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol (PubChem CID 126961635) has the molecular formula C18H20ClFO2 and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol
PubChem CID126961635
Molecular FormulaC18H20ClFO2
Molecular Weight322.81 g/mol
Exact Mass322.11
IUPAC Name2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol
SMILESCCCCCCc1cc(O)c(Oc2ccccc2Cl)cc1F
InChIInChI=1S/C18H20ClFO2/c1-2-3-4-5-8-13-11-16(21)18(12-15(13)20)22-17-10-7-6-9-14(17)19/h6-7,9-12,21H,2-5,8H2,1H3
InChIKeyCERANRKWMWAXHD-UHFFFAOYSA-N
XLogP6.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.81
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol?
The IUPAC name of 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol (CID 126961635) is 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol.
What is the SMILES notation for 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol?
The canonical SMILES for 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol is CCCCCCc1cc(O)c(Oc2ccccc2Cl)cc1F.
What is the InChIKey of 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol?
The InChIKey is CERANRKWMWAXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO2/c1-2-3-4-5-8-13-11-16(21)18(12-15(13)20)22-17-10-7-6-9-14(17)19/h6-7,9-12,21H,2-5,8H2,1H3.
What are the key properties of 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol?
2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol has a molecular weight of 322.81 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-4-fluoro-5-hexylphenol is sourced from PubChem (CID 126961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).