(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate

C21H20FNO2 — CID 21344294

IUPAC(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C21H20FNO2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(24)25-19-11-10-18(13-23)20(22)12-19/h6-12,14-15H,2-5H2,1H3
InChIKeyZVFHAGRUIVTMSJ-UHFFFAOYSA-N
MW337.39 g/mol
LogP5.21
Rot. Bonds3

About (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate

(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate (PubChem CID 21344294) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
PubChem CID21344294
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C21H20FNO2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(24)25-19-11-10-18(13-23)20(22)12-19/h6-12,14-15H,2-5H2,1H3
InChIKeyZVFHAGRUIVTMSJ-UHFFFAOYSA-N
XLogP5.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
CID 19938000
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
CID 59076923
CID 59076923
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate (CID 21344294) is (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate is CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate?
The InChIKey is ZVFHAGRUIVTMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(24)25-19-11-10-18(13-23)20(22)12-19/h6-12,14-15H,2-5H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate?
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate has a molecular weight of 337.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 21344294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).