2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane

C25H40BFO2 — CID 102071946

IUPAC2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
SMILESCCCCCC1CCC(c2ccc(B3OCC(CCCCC)CO3)c(F)c2)CC1
InChIInChI=1S/C25H40BFO2/c1-3-5-7-9-20-11-13-22(14-12-20)23-15-16-24(25(27)17-23)26-28-18-21(19-29-26)10-8-6-4-2/h15-17,20-22H,3-14,18-19H2,1-2H3
InChIKeyGXVNPLQCVSTNEX-UHFFFAOYSA-N
MW402.40 g/mol
LogP6.62
Rot. Bonds10

About 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane

2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane (PubChem CID 102071946) has the molecular formula C25H40BFO2 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
PubChem CID102071946
Molecular FormulaC25H40BFO2
Molecular Weight402.40 g/mol
Exact Mass402.31
IUPAC Name2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
SMILESCCCCCC1CCC(c2ccc(B3OCC(CCCCC)CO3)c(F)c2)CC1
InChIInChI=1S/C25H40BFO2/c1-3-5-7-9-20-11-13-22(14-12-20)23-15-16-24(25(27)17-23)26-28-18-21(19-29-26)10-8-6-4-2/h15-17,20-22H,3-14,18-19H2,1-2H3
InChIKeyGXVNPLQCVSTNEX-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
CID 102071947
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-fluoro-1-(2-fluoroethenyl)-4-(4-pentylcyclohexyl)benzene
CID 67859215
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane (CID 102071946) is 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane is CCCCCC1CCC(c2ccc(B3OCC(CCCCC)CO3)c(F)c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane?
The InChIKey is GXVNPLQCVSTNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BFO2/c1-3-5-7-9-20-11-13-22(14-12-20)23-15-16-24(25(27)17-23)26-28-18-21(19-29-26)10-8-6-4-2/h15-17,20-22H,3-14,18-19H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane?
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane has a molecular weight of 402.40 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane is sourced from PubChem (CID 102071946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).