1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine

C14H21F3N2 — CID 163507806

IUPAC1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine
SMILESC[C@H]1C=C[C@@H](CN2CCN(C)CC2)C(C(F)(F)F)=C1
InChIInChI=1S/C14H21F3N2/c1-11-3-4-12(13(9-11)14(15,16)17)10-19-7-5-18(2)6-8-19/h3-4,9,11-12H,5-8,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyDAANQIGRIDOGEY-RYUDHWBXSA-N
MW274.33 g/mol
LogP2.54
Rot. Bonds2

About 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine

1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine (PubChem CID 163507806) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine
PubChem CID163507806
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine
SMILESC[C@H]1C=C[C@@H](CN2CCN(C)CC2)C(C(F)(F)F)=C1
InChIInChI=1S/C14H21F3N2/c1-11-3-4-12(13(9-11)14(15,16)17)10-19-7-5-18(2)6-8-19/h3-4,9,11-12H,5-8,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyDAANQIGRIDOGEY-RYUDHWBXSA-N
XLogP2.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
CID 123443565
1-Ethyl-4-[2-(2,2,2-trifluoroethyl)but-2-enyl]piperazine
CID 123724920
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-Ethyl-4-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 123987426
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dienyl]piperazine
CID 124021711
1-[(Z)-1,1,2,3,3-pentafluorohex-4-enyl]-4-(trifluoromethyl)piperazine
CID 134384162
1-Methyl-4-[[6-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]piperazine
CID 141330354
1-Methyl-4-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
CID 142129067
1-methyl-4-[(Z)-7,7,7-trifluorohept-3-enyl]piperazine
CID 144085199
1-Methyl-4-[4-methyl-6-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine
CID 144657290
Ethane;1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
CID 145662802
1-[(Z,2Z)-2-butan-2-ylidene-3-propan-2-ylidenehex-4-enyl]-4-(3,3,3-trifluoropropyl)piperazine
CID 167283594

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine (CID 163507806) is 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine is C[C@H]1C=C[C@@H](CN2CCN(C)CC2)C(C(F)(F)F)=C1.
What is the InChIKey of 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine?
The InChIKey is DAANQIGRIDOGEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-11-3-4-12(13(9-11)14(15,16)17)10-19-7-5-18(2)6-8-19/h3-4,9,11-12H,5-8,10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine?
1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine has a molecular weight of 274.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 163507806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).