[4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate

C13H21F3N2O2 — CID 174976110

IUPAC[4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate
SMILESO=C(OCC1CCC(C(F)(F)F)CC1)N1CCNCC1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)18-7-5-17-6-8-18/h10-11,17H,1-9H2
InChIKeyYBHKJCPBNGOGCV-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.40
Rot. Bonds2

About [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate

[4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate (PubChem CID 174976110) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate
PubChem CID174976110
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate
SMILESO=C(OCC1CCC(C(F)(F)F)CC1)N1CCNCC1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)18-7-5-17-6-8-18/h10-11,17H,1-9H2
InChIKeyYBHKJCPBNGOGCV-UHFFFAOYSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate (CID 174976110) is [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate is O=C(OCC1CCC(C(F)(F)F)CC1)N1CCNCC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate?
The InChIKey is YBHKJCPBNGOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)18-7-5-17-6-8-18/h10-11,17H,1-9H2.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate?
[4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate has a molecular weight of 294.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 174976110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).