1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene

C24H29F3N2 — CID 143517254

IUPAC1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene
SMILESC=C(CC)N1CCN(c2ccccc2C(F)(F)F)CC1.C=CCc1ccccc1
InChIInChI=1S/C15H19F3N2.C9H10/c1-3-12(2)19-8-10-20(11-9-19)14-7-5-4-6-13(14)15(16,17)18;1-2-6-9-7-4-3-5-8-9/h4-7H,2-3,8-11H2,1H3;2-5,7-8H,1,6H2
InChIKeyFOGRDQADMXZHEF-UHFFFAOYSA-N
MW402.50 g/mol
LogP6.17
Rot. Bonds5

About 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene

1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene (PubChem CID 143517254) has the molecular formula C24H29F3N2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene.

Molecular Properties

Compound Name1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene
PubChem CID143517254
Molecular FormulaC24H29F3N2
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene
SMILESC=C(CC)N1CCN(c2ccccc2C(F)(F)F)CC1.C=CCc1ccccc1
InChIInChI=1S/C15H19F3N2.C9H10/c1-3-12(2)19-8-10-20(11-9-19)14-7-5-4-6-13(14)15(16,17)18;1-2-6-9-7-4-3-5-8-9/h4-7H,2-3,8-11H2,1H3;2-5,7-8H,1,6H2
InChIKeyFOGRDQADMXZHEF-UHFFFAOYSA-N
XLogP6.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.17
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

N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113078021
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
N-(pyridin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113108755
CID 173215164
CID 173215164
1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 63392309
pentane;prop-2-enylbenzene
CID 90884247
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 80667654
N-(3-acetylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114078
N-(2,4-dimethylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111479
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene?
The IUPAC name of 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene (CID 143517254) is 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene.
What is the SMILES notation for 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene?
The canonical SMILES for 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene is C=C(CC)N1CCN(c2ccccc2C(F)(F)F)CC1.C=CCc1ccccc1.
What is the InChIKey of 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene?
The InChIKey is FOGRDQADMXZHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2.C9H10/c1-3-12(2)19-8-10-20(11-9-19)14-7-5-4-6-13(14)15(16,17)18;1-2-6-9-7-4-3-5-8-9/h4-7H,2-3,8-11H2,1H3;2-5,7-8H,1,6H2.
What are the key properties of 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene?
1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene has a molecular weight of 402.50 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine;prop-2-enylbenzene is sourced from PubChem (CID 143517254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).