(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate

C18H22F2O2 — CID 118119078

IUPAC(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(C3CCC3)CC2)c(F)c1F
InChIInChI=1S/C18H22F2O2/c1-11-5-10-15(17(20)16(11)19)22-18(21)14-8-6-13(7-9-14)12-3-2-4-12/h5,10,12-14H,2-4,6-9H2,1H3
InChIKeyAYGGXWTYXQCVGD-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.79
Rot. Bonds3

About (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate

(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate (PubChem CID 118119078) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
PubChem CID118119078
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(C3CCC3)CC2)c(F)c1F
InChIInChI=1S/C18H22F2O2/c1-11-5-10-15(17(20)16(11)19)22-18(21)14-8-6-13(7-9-14)12-3-2-4-12/h5,10,12-14H,2-4,6-9H2,1H3
InChIKeyAYGGXWTYXQCVGD-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate (CID 118119078) is (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate is Cc1ccc(OC(=O)C2CCC(C3CCC3)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate?
The InChIKey is AYGGXWTYXQCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O2/c1-11-5-10-15(17(20)16(11)19)22-18(21)14-8-6-13(7-9-14)12-3-2-4-12/h5,10,12-14H,2-4,6-9H2,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate?
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate is sourced from PubChem (CID 118119078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).