(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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Related Compounds

(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411
(2,6-difluorophenyl) cyclopropanecarboxylate
CID 175366528
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
(2,3-difluorophenyl) carbamate
CID 154511519
(2-hydroxyphenyl) cyclopropanecarboxylate
CID 91694694
(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
CID 163427042
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
CID 163578474
(2-phenylphenyl) cyclopropanecarboxylate
CID 91695306
(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
CID 118336803
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213

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).