ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate

C17H22F2O2 — CID 150550402

IUPACethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2c(C)cc(F)cc2F)CC1
InChIInChI=1S/C17H22F2O2/c1-3-21-16(20)9-12-4-6-13(7-5-12)17-11(2)8-14(18)10-15(17)19/h8,10,12-13H,3-7,9H2,1-2H3
InChIKeyIHTFUQZNKOSISC-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.50
Rot. Bonds4

About ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate

ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate (PubChem CID 150550402) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate
PubChem CID150550402
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2c(C)cc(F)cc2F)CC1
InChIInChI=1S/C17H22F2O2/c1-3-21-16(20)9-12-4-6-13(7-5-12)17-11(2)8-14(18)10-15(17)19/h8,10,12-13H,3-7,9H2,1-2H3
InChIKeyIHTFUQZNKOSISC-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate (CID 150550402) is ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate is CCOC(=O)CC1CCC(c2c(C)cc(F)cc2F)CC1.
What is the InChIKey of ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate?
The InChIKey is IHTFUQZNKOSISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-3-21-16(20)9-12-4-6-13(7-5-12)17-11(2)8-14(18)10-15(17)19/h8,10,12-13H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate?
ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate has a molecular weight of 296.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate is sourced from PubChem (CID 150550402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).