ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate

C13H23FO2 — CID 66816347

IUPACethyl 4-butyl-4-fluorocyclohexane-1-carboxylate
SMILESCCCCC1(F)CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H23FO2/c1-3-5-8-13(14)9-6-11(7-10-13)12(15)16-4-2/h11H,3-10H2,1-2H3
InChIKeyAWLBCQIIVPHXGK-UHFFFAOYSA-N
MW230.32 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate

ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate (PubChem CID 66816347) has the molecular formula C13H23FO2 and a molecular weight of 230.32 g/mol. Its IUPAC name is ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-4-fluorocyclohexane-1-carboxylate
PubChem CID66816347
Molecular FormulaC13H23FO2
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Nameethyl 4-butyl-4-fluorocyclohexane-1-carboxylate
SMILESCCCCC1(F)CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H23FO2/c1-3-5-8-13(14)9-6-11(7-10-13)12(15)16-4-2/h11H,3-10H2,1-2H3
InChIKeyAWLBCQIIVPHXGK-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate (CID 66816347) is ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate is CCCCC1(F)CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate?
The InChIKey is AWLBCQIIVPHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO2/c1-3-5-8-13(14)9-6-11(7-10-13)12(15)16-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate?
ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate has a molecular weight of 230.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-4-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 66816347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).