(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine

C14H21F3N2O — CID 71085155

IUPAC(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESC[C@@H]1CN(CC2=CCC(OC(F)(F)F)C=C2)C[C@H](C)N1
InChIInChI=1S/C14H21F3N2O/c1-10-7-19(8-11(2)18-10)9-12-3-5-13(6-4-12)20-14(15,16)17/h3-5,10-11,13,18H,6-9H2,1-2H3/t10-,11+,13?
InChIKeySGOXMSRXZKQQCE-QYJAPNMZSA-N
MW290.33 g/mol
LogP2.46
Rot. Bonds3

About (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine

(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine (PubChem CID 71085155) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine
PubChem CID71085155
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESC[C@@H]1CN(CC2=CCC(OC(F)(F)F)C=C2)C[C@H](C)N1
InChIInChI=1S/C14H21F3N2O/c1-10-7-19(8-11(2)18-10)9-12-3-5-13(6-4-12)20-14(15,16)17/h3-5,10-11,13,18H,6-9H2,1-2H3/t10-,11+,13?
InChIKeySGOXMSRXZKQQCE-QYJAPNMZSA-N
XLogP2.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The IUPAC name of (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine (CID 71085155) is (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The canonical SMILES for (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine is C[C@@H]1CN(CC2=CCC(OC(F)(F)F)C=C2)C[C@H](C)N1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The InChIKey is SGOXMSRXZKQQCE-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-10-7-19(8-11(2)18-10)9-12-3-5-13(6-4-12)20-14(15,16)17/h3-5,10-11,13,18H,6-9H2,1-2H3/t10-,11+,13?.
What are the key properties of (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine has a molecular weight of 290.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 71085155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).