[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine

C14H27F2N3O2S — CID 58561921

IUPAC[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCCCS(=O)(=O)N1CCN(C2(CN)CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H27F2N3O2S/c1-2-11-22(20,21)19-9-7-18(8-10-19)13(12-17)3-5-14(15,16)6-4-13/h2-12,17H2,1H3
InChIKeyPPSUALWJBZBFTQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.25
Rot. Bonds5

About [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine

[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine (PubChem CID 58561921) has the molecular formula C14H27F2N3O2S and a molecular weight of 339.45 g/mol. Its IUPAC name is [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine
PubChem CID58561921
Molecular FormulaC14H27F2N3O2S
Molecular Weight339.45 g/mol
Exact Mass339.18
IUPAC Name[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCCCS(=O)(=O)N1CCN(C2(CN)CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H27F2N3O2S/c1-2-11-22(20,21)19-9-7-18(8-10-19)13(12-17)3-5-14(15,16)6-4-13/h2-12,17H2,1H3
InChIKeyPPSUALWJBZBFTQ-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine?
The IUPAC name of [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine (CID 58561921) is [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine.
What is the SMILES notation for [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine?
The canonical SMILES for [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine is CCCS(=O)(=O)N1CCN(C2(CN)CCC(F)(F)CC2)CC1.
What is the InChIKey of [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine?
The InChIKey is PPSUALWJBZBFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2N3O2S/c1-2-11-22(20,21)19-9-7-18(8-10-19)13(12-17)3-5-14(15,16)6-4-13/h2-12,17H2,1H3.
What are the key properties of [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine?
[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine has a molecular weight of 339.45 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine is sourced from PubChem (CID 58561921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).