1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine

C18H28F3N3 — CID 142022935

IUPAC1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
SMILESCC(C)(C)N1CC(N2CCN(C3=CC=C(C(F)(F)F)CC3)CC2)C1
InChIInChI=1S/C18H28F3N3/c1-17(2,3)24-12-16(13-24)23-10-8-22(9-11-23)15-6-4-14(5-7-15)18(19,20)21/h4,6,16H,5,7-13H2,1-3H3
InChIKeyJHQBKWKLBMSNJH-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.25
Rot. Bonds2

About 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine

1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine (PubChem CID 142022935) has the molecular formula C18H28F3N3 and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine.

Molecular Properties

Compound Name1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
PubChem CID142022935
Molecular FormulaC18H28F3N3
Molecular Weight343.44 g/mol
Exact Mass343.22
IUPAC Name1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
SMILESCC(C)(C)N1CC(N2CCN(C3=CC=C(C(F)(F)F)CC3)CC2)C1
InChIInChI=1S/C18H28F3N3/c1-17(2,3)24-12-16(13-24)23-10-8-22(9-11-23)15-6-4-14(5-7-15)18(19,20)21/h4,6,16H,5,7-13H2,1-3H3
InChIKeyJHQBKWKLBMSNJH-UHFFFAOYSA-N
XLogP3.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-Fluoro-4-methylcyclohexa-1,3-dien-1-yl)-4-methylpiperazine
CID 163511248
1,2-Dimethyl-4-(4-methylcyclohexa-1,3-dien-1-yl)piperazine
CID 68344064
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
CID 142368617
ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142386287
N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142386288
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine;ethane
CID 142390278
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
CID 142390671
ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 156719905
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-prop-1-en-2-ylazetidin-3-yl)ethane-1,2-diamine
CID 156866909
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
CID 165137324
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142368618
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine
CID 142390279

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine?
The IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine (CID 142022935) is 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine.
What is the SMILES notation for 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine?
The canonical SMILES for 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine is CC(C)(C)N1CC(N2CCN(C3=CC=C(C(F)(F)F)CC3)CC2)C1.
What is the InChIKey of 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine?
The InChIKey is JHQBKWKLBMSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3/c1-17(2,3)24-12-16(13-24)23-10-8-22(9-11-23)15-6-4-14(5-7-15)18(19,20)21/h4,6,16H,5,7-13H2,1-3H3.
What are the key properties of 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine?
1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine has a molecular weight of 343.44 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine is sourced from PubChem (CID 142022935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).