[3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate

C20H24FNO2 — CID 127033540

IUPAC[3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C20H24FNO2/c1-3-4-5-6-12-22-20(23)24-17-9-7-8-16(14-17)18-11-10-15(2)13-19(18)21/h7-11,13-14H,3-6,12H2,1-2H3,(H,22,23)
InChIKeyYLRAKWYISAZTMJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP5.47
Rot. Bonds7

About [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate

[3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate (PubChem CID 127033540) has the molecular formula C20H24FNO2 and a molecular weight of 329.42 g/mol. Its IUPAC name is [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate.

Molecular Properties

Compound Name[3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate
PubChem CID127033540
Molecular FormulaC20H24FNO2
Molecular Weight329.42 g/mol
Exact Mass329.18
IUPAC Name[3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C20H24FNO2/c1-3-4-5-6-12-22-20(23)24-17-9-7-8-16(14-17)18-11-10-15(2)13-19(18)21/h7-11,13-14H,3-6,12H2,1-2H3,(H,22,23)
InChIKeyYLRAKWYISAZTMJ-UHFFFAOYSA-N
XLogP5.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.47
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 [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate?
The IUPAC name of [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate (CID 127033540) is [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate.
What is the SMILES notation for [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate?
The canonical SMILES for [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate is CCCCCCNC(=O)Oc1cccc(-c2ccc(C)cc2F)c1.
What is the InChIKey of [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate?
The InChIKey is YLRAKWYISAZTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-3-4-5-6-12-22-20(23)24-17-9-7-8-16(14-17)18-11-10-15(2)13-19(18)21/h7-11,13-14H,3-6,12H2,1-2H3,(H,22,23).
What are the key properties of [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate?
[3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate has a molecular weight of 329.42 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-methylphenyl)phenyl] N-hexylcarbamate is sourced from PubChem (CID 127033540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).