ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate

C14H23F3N2O2 — CID 64755737

IUPACethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O2/c1-2-21-12(20)13(19-9-7-18-8-10-19)5-3-11(4-6-13)14(15,16)17/h11,18H,2-10H2,1H3
InChIKeyYHBSATFDBNTYMR-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.95
Rot. Bonds3

About ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate

ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64755737) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64755737
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Nameethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O2/c1-2-21-12(20)13(19-9-7-18-8-10-19)5-3-11(4-6-13)14(15,16)17/h11,18H,2-10H2,1H3
InChIKeyYHBSATFDBNTYMR-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64755737) is ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(N2CCNCC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is YHBSATFDBNTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-2-21-12(20)13(19-9-7-18-8-10-19)5-3-11(4-6-13)14(15,16)17/h11,18H,2-10H2,1H3.
What are the key properties of ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-piperazin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64755737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).