ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate

C19H27FO2 — CID 102030783

IUPACethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H27FO2/c1-5-22-17(21)19(15-6-8-16(20)9-7-15)12-10-14(11-13-19)18(2,3)4/h6-9,14H,5,10-13H2,1-4H3
InChIKeyUZUJTBSLLOJSOY-UHFFFAOYSA-N
MW306.42 g/mol
LogP4.86
Rot. Bonds3

About ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate

ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 102030783) has the molecular formula C19H27FO2 and a molecular weight of 306.42 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID102030783
Molecular FormulaC19H27FO2
Molecular Weight306.42 g/mol
Exact Mass306.20
IUPAC Nameethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H27FO2/c1-5-22-17(21)19(15-6-8-16(20)9-7-15)12-10-14(11-13-19)18(2,3)4/h6-9,14H,5,10-13H2,1-4H3
InChIKeyUZUJTBSLLOJSOY-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate (CID 102030783) is ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is UZUJTBSLLOJSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO2/c1-5-22-17(21)19(15-6-8-16(20)9-7-15)12-10-14(11-13-19)18(2,3)4/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 306.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 102030783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).