ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate

C12H21FO2 — CID 66827548

IUPACethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CCCF)CC1
InChIInChI=1S/C12H21FO2/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h10-11H,2-9H2,1H3
InChIKeyFFABKQBPJXUPER-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate

ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate (PubChem CID 66827548) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate
PubChem CID66827548
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Nameethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CCCF)CC1
InChIInChI=1S/C12H21FO2/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h10-11H,2-9H2,1H3
InChIKeyFFABKQBPJXUPER-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate (CID 66827548) is ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CCCF)CC1.
What is the InChIKey of ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate?
The InChIKey is FFABKQBPJXUPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate?
ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoropropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 66827548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).