(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate

C19H24F2O3 — CID 129138320

IUPAC(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1cccc(F)c1F)C1CCC(C2CCC(O)CC2)CC1
InChIInChI=1S/C19H24F2O3/c20-16-2-1-3-17(18(16)21)24-19(23)14-6-4-12(5-7-14)13-8-10-15(22)11-9-13/h1-3,12-15,22H,4-11H2
InChIKeyIFWYSJHFBOFGMX-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.23
Rot. Bonds3

About (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate

(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate (PubChem CID 129138320) has the molecular formula C19H24F2O3 and a molecular weight of 338.39 g/mol. Its IUPAC name is (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate
PubChem CID129138320
Molecular FormulaC19H24F2O3
Molecular Weight338.39 g/mol
Exact Mass338.17
IUPAC Name(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate
SMILESO=C(Oc1cccc(F)c1F)C1CCC(C2CCC(O)CC2)CC1
InChIInChI=1S/C19H24F2O3/c20-16-2-1-3-17(18(16)21)24-19(23)14-6-4-12(5-7-14)13-8-10-15(22)11-9-13/h1-3,12-15,22H,4-11H2
InChIKeyIFWYSJHFBOFGMX-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate (CID 129138320) is (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate is O=C(Oc1cccc(F)c1F)C1CCC(C2CCC(O)CC2)CC1.
What is the InChIKey of (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is IFWYSJHFBOFGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O3/c20-16-2-1-3-17(18(16)21)24-19(23)14-6-4-12(5-7-14)13-8-10-15(22)11-9-13/h1-3,12-15,22H,4-11H2.
What are the key properties of (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate?
(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 129138320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).