1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine

C19H29F3N2 — CID 163858393

IUPAC1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine
SMILESC=C(C)CC1=CC(C(F)(F)F)=C(CN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C19H29F3N2/c1-14(2)11-16-5-6-17(18(12-16)19(20,21)22)13-23-7-9-24(10-8-23)15(3)4/h12,15H,1,5-11,13H2,2-4H3
InChIKeyPAJGKPBSCOECJD-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.56
Rot. Bonds5

About 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine

1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine (PubChem CID 163858393) has the molecular formula C19H29F3N2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine
PubChem CID163858393
Molecular FormulaC19H29F3N2
Molecular Weight342.45 g/mol
Exact Mass342.23
IUPAC Name1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine
SMILESC=C(C)CC1=CC(C(F)(F)F)=C(CN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C19H29F3N2/c1-14(2)11-16-5-6-17(18(12-16)19(20,21)22)13-23-7-9-24(10-8-23)15(3)4/h12,15H,1,5-11,13H2,2-4H3
InChIKeyPAJGKPBSCOECJD-UHFFFAOYSA-N
XLogP4.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.56
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-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
CID 123342972
1-Methyl-4-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 123679716
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-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
CID 126748900
1-[2-Methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-propylpiperazine
CID 143150984
ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine
CID 144962869
(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
CID 145285196
1-(iodomethyl)-4-[(1S)-5-methyl-3-(trifluoromethyl)cyclohepta-2,4-dien-1-yl]piperazine
CID 153660439
1-[1-[3-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine
CID 173168578
2-[(4Z,5E)-6-ethyl-5-ethylidene-4-(2-fluoroethylidene)-1-methylpiperidin-2-yl]prop-2-enyl-methylideneborane
CID 173957599
(5Z,7Z)-N,N-diethyl-5-(fluoromethyl)-4-(4-methylpiperazin-1-yl)nona-5,7-dien-1-amine
CID 142157086

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine (CID 163858393) is 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine is C=C(C)CC1=CC(C(F)(F)F)=C(CN2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is PAJGKPBSCOECJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2/c1-14(2)11-16-5-6-17(18(12-16)19(20,21)22)13-23-7-9-24(10-8-23)15(3)4/h12,15H,1,5-11,13H2,2-4H3.
What are the key properties of 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine?
1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 342.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 163858393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).