(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate

C17H14F10O2 — CID 18650009

IUPAC(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H14F10O2/c18-11-5-7-12(8-6-11)29-13(28)9-1-3-10(4-2-9)14(19,20)15(21,22)16(23,24)17(25,26)27/h5-10H,1-4H2
InChIKeyZBWHGIIJGWFYJJ-UHFFFAOYSA-N
MW440.28 g/mol
LogP6.01
Rot. Bonds5

About (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate

(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate (PubChem CID 18650009) has the molecular formula C17H14F10O2 and a molecular weight of 440.28 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
PubChem CID18650009
Molecular FormulaC17H14F10O2
Molecular Weight440.28 g/mol
Exact Mass440.08
IUPAC Name(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H14F10O2/c18-11-5-7-12(8-6-11)29-13(28)9-1-3-10(4-2-9)14(19,20)15(21,22)16(23,24)17(25,26)27/h5-10H,1-4H2
InChIKeyZBWHGIIJGWFYJJ-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
CID 18650002
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
CID 18649979
(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
CID 122502291
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
CID 67865279
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate (CID 18650009) is (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate is O=C(Oc1ccc(F)cc1)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
The InChIKey is ZBWHGIIJGWFYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F10O2/c18-11-5-7-12(8-6-11)29-13(28)9-1-3-10(4-2-9)14(19,20)15(21,22)16(23,24)17(25,26)27/h5-10H,1-4H2.
What are the key properties of (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate?
(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate has a molecular weight of 440.28 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).