1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene

C20H31FO — CID 56982189

IUPAC1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCC1CCCCC1CCCOc1ccc(F)cc1
InChIInChI=1S/C20H31FO/c1-2-3-4-8-17-9-5-6-10-18(17)11-7-16-22-20-14-12-19(21)13-15-20/h12-15,17-18H,2-11,16H2,1H3
InChIKeyLERJNMDFKHATAU-UHFFFAOYSA-N
MW306.46 g/mol
LogP6.37
Rot. Bonds9

About 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene

1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene (PubChem CID 56982189) has the molecular formula C20H31FO and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
PubChem CID56982189
Molecular FormulaC20H31FO
Molecular Weight306.46 g/mol
Exact Mass306.24
IUPAC Name1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCC1CCCCC1CCCOc1ccc(F)cc1
InChIInChI=1S/C20H31FO/c1-2-3-4-8-17-9-5-6-10-18(17)11-7-16-22-20-14-12-19(21)13-15-20/h12-15,17-18H,2-11,16H2,1H3
InChIKeyLERJNMDFKHATAU-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.46
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-ethoxy-4-[3-(2-propylcyclohexyl)propoxy]benzene
CID 57301084
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
CID 57164942

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene (CID 56982189) is 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene is CCCCCC1CCCCC1CCCOc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene?
The InChIKey is LERJNMDFKHATAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO/c1-2-3-4-8-17-9-5-6-10-18(17)11-7-16-22-20-14-12-19(21)13-15-20/h12-15,17-18H,2-11,16H2,1H3.
What are the key properties of 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene?
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene has a molecular weight of 306.46 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 56982189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).