1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene

C20H31FO2 — CID 177146634

IUPAC1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene
SMILESCCCOCCCCCOC1CCCC1c1cc(C)cc(F)c1
InChIInChI=1S/C20H31FO2/c1-3-10-22-11-5-4-6-12-23-20-9-7-8-19(20)17-13-16(2)14-18(21)15-17/h13-15,19-20H,3-12H2,1-2H3
InChIKeyHTCJMZHKALHWLY-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.38
Rot. Bonds10

About 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene

1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene (PubChem CID 177146634) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene
PubChem CID177146634
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Name1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene
SMILESCCCOCCCCCOC1CCCC1c1cc(C)cc(F)c1
InChIInChI=1S/C20H31FO2/c1-3-10-22-11-5-4-6-12-23-20-9-7-8-19(20)17-13-16(2)14-18(21)15-17/h13-15,19-20H,3-12H2,1-2H3
InChIKeyHTCJMZHKALHWLY-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
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 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene?
The IUPAC name of 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene (CID 177146634) is 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene.
What is the SMILES notation for 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene?
The canonical SMILES for 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene is CCCOCCCCCOC1CCCC1c1cc(C)cc(F)c1.
What is the InChIKey of 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene?
The InChIKey is HTCJMZHKALHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO2/c1-3-10-22-11-5-4-6-12-23-20-9-7-8-19(20)17-13-16(2)14-18(21)15-17/h13-15,19-20H,3-12H2,1-2H3.
What are the key properties of 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene?
1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene has a molecular weight of 322.46 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene is sourced from PubChem (CID 177146634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).