ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate

C17H22F2O3 — CID 67159416

IUPACethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(O)CC(C)CC1(C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2O3/c1-4-22-16(21)15-14(20)7-10(2)9-17(15,3)11-5-6-12(18)13(19)8-11/h5-6,8,10,14-15,20H,4,7,9H2,1-3H3
InChIKeyLASNZPAICDBETL-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.19
Rot. Bonds3

About ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate

ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate (PubChem CID 67159416) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate
PubChem CID67159416
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(O)CC(C)CC1(C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2O3/c1-4-22-16(21)15-14(20)7-10(2)9-17(15,3)11-5-6-12(18)13(19)8-11/h5-6,8,10,14-15,20H,4,7,9H2,1-3H3
InChIKeyLASNZPAICDBETL-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate (CID 67159416) is ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1C(O)CC(C)CC1(C)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is LASNZPAICDBETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-4-22-16(21)15-14(20)7-10(2)9-17(15,3)11-5-6-12(18)13(19)8-11/h5-6,8,10,14-15,20H,4,7,9H2,1-3H3.
What are the key properties of ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate?
ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67159416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).