(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate

C26H38F2O2 — CID 175685161

IUPAC(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC3CCC(F)CC3)c(F)c2)CC1
InChIInChI=1S/C26H38F2O2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-17-24(25(28)18-21)26(29)30-23-15-13-22(27)14-16-23/h12,17-20,22-23H,2-11,13-16H2,1H3
InChIKeyIJNWBYAHEAAOAP-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.90
Rot. Bonds9

About (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate

(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate (PubChem CID 175685161) has the molecular formula C26H38F2O2 and a molecular weight of 420.58 g/mol. Its IUPAC name is (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
PubChem CID175685161
Molecular FormulaC26H38F2O2
Molecular Weight420.58 g/mol
Exact Mass420.28
IUPAC Name(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC3CCC(F)CC3)c(F)c2)CC1
InChIInChI=1S/C26H38F2O2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-17-24(25(28)18-21)26(29)30-23-15-13-22(27)14-16-23/h12,17-20,22-23H,2-11,13-16H2,1H3
InChIKeyIJNWBYAHEAAOAP-UHFFFAOYSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.90
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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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
CID 22848705
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207
[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54084485
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate?
The IUPAC name of (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate (CID 175685161) is (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate.
What is the SMILES notation for (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate?
The canonical SMILES for (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate is CCCCCCCC1CCC(c2ccc(C(=O)OC3CCC(F)CC3)c(F)c2)CC1.
What is the InChIKey of (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate?
The InChIKey is IJNWBYAHEAAOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-17-24(25(28)18-21)26(29)30-23-15-13-22(27)14-16-23/h12,17-20,22-23H,2-11,13-16H2,1H3.
What are the key properties of (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate?
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate has a molecular weight of 420.58 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate is sourced from PubChem (CID 175685161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).