1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate

C15H16F6N2O2S — CID 123818864

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
SMILESCc1ccccc1SN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H16F6N2O2S/c1-10-4-2-3-5-11(10)26-23-8-6-22(7-9-23)13(24)25-12(14(16,17)18)15(19,20)21/h2-5,12H,6-9H2,1H3
InChIKeyTVDVUXLRBQBJEE-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.25
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate (PubChem CID 123818864) has the molecular formula C15H16F6N2O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
PubChem CID123818864
Molecular FormulaC15H16F6N2O2S
Molecular Weight402.36 g/mol
Exact Mass402.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
SMILESCc1ccccc1SN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H16F6N2O2S/c1-10-4-2-3-5-11(10)26-23-8-6-22(7-9-23)13(24)25-12(14(16,17)18)15(19,20)21/h2-5,12H,6-9H2,1H3
InChIKeyTVDVUXLRBQBJEE-UHFFFAOYSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propan-2-YL 4-(4-methylbenzenesulfonyl)piperazine-1-carboxylate
CID 4605441
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 71656627
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
CID 71656628
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 71656712
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 71656714
Ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 2809445
Ethyl 4-[4-fluoro-3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carboxylate
CID 6493478
Tert-butyl 4-(5-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 39628269
Tert-butyl 4-(3-(trifluoromethyl)phenylsulfonyl)piperazine-1-carboxylate
CID 46180376
1,1-Dimethylethyl 4-{[4-(trifluoromethyl)phenyl]sulfonyl}-1-piperazinecarboxylate
CID 46681724
1,1-Dimethylethyl 4-{[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl}-1-piperazinecarboxylate
CID 66649390
2-Methylpropyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 67028533

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate (CID 123818864) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate is Cc1ccccc1SN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
The InChIKey is TVDVUXLRBQBJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O2S/c1-10-4-2-3-5-11(10)26-23-8-6-22(7-9-23)13(24)25-12(14(16,17)18)15(19,20)21/h2-5,12H,6-9H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 123818864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).